RuCl2[(S)-xylbinap][(S,S)-dpen]

• CAS: 220114-03-4
• Catalog Number: ACM220114034
• Category: Ruthenium series catalysts
• Molecular Weight: 1119.17g/mol
• Molecular Formula: C66H64Cl2N2P2Ru
• Synonyms: MFCD09753028; RUCL2[(S)-XYLBINAP][(S,S)-DPEN]; RuCl2[(S)-(DM-BINAP)][(S,S)-DPEN]; Dichloro[(S)-(-)-2,2 inverted exclamation marka-bis[di(3,5-xylyl)phosphino]-1,1 inverted exclamation marka-binaphthyl][(1S,2S)-(-)-1,2-diphenylethylenediamine]ruthenium(II); Dichloro{(S)-(-)-2,2'-bis[di(3,5-xylyl)phosphino]-1,1'-binaphthyl}[(1S,2S)-(-)-1,2-diphenylethylenediamine]ruthenium(II); (S)-DM-BINAP RuCl2 (S,S)-DPEN; C66H64N2P2Ru Cl2
• IUPAC Name: [1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;dichlororuthenium;(1S,2S)-1,2-diphenylethane-1,2-diamine
• SMILES: CC1=CC(=CC(=C1)P(C2=C(C3=CC=CC=C3C=C2)C4=C(C=CC5=CC=CC=C54)P(C6=CC(=CC(=C6)C)C)C7=CC(=CC(=C7)C)C)C8=CC(=CC(=C8)C)C)C.C1=CC=C(C=C1)C(C(C2=CC=CC=C2)N)N.Cl[Ru]Cl
• InChI: InChI=1S/C52H48P2.C14H16N2.2ClH.Ru/c1-33-21-34(2)26-43(25-33)53(44-27-35(3)22-36(4)28-44)49-19-17-41-13-9-11-15-47(41)51(49)52-48-16-12-10-14-42(48)18-20-50(52)54(45-29-37(5)23-38(6)30-45)46-31-39(7)24-40(8)32-46;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;;/h9-32H,1-8H3;1-10,13-14H,15-16H2;2*1H;/q;;;;+2/p-2/t;13-,14-;;;/m.0.../s1
• InChI Key: HYMSONXJNGZZBM-LISIALKWSA-L
• Application: Sequential asymmetric hydrogenation reactions with solution or polymer-bound BINAP/Diamine complexes.; ; Asymmetic hydrogenation of imines.; ; Catalysts for deracemization of benzylic alcohols.
• Storage: 2-8°C
• Complexity: 1170
• Covalently-Bonded Unit Count: 3
• Defined Atom Stereocenter Count: 2
• Exact Mass: 1118.297g/mol
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Heavy Atom Count: 73
• Monoisotopic Mass: 1118.297g/mol
• Rotatable Bond Count: 10
• Topological Polar Surface Area: 52A^2

Custom Q&A

What is the molecular formula of the compound?

The molecular formula is C66H64Cl2N2P2Ru.

What is the molecular weight of the compound?

The molecular weight is 1119.1 g/mol.

What are the synonyms of the compound?

Some synonyms include RuCl2[(S)-XYLBINAP][(S,S)-DPEN] and RuCl2[(S)-(DM-BINAP)][(S,S)-DPEN].

When was the compound created and last modified?

The compound was created on October 26, 2006, and last modified on December 30, 2023.

What are the component compounds of this compound?

The component compounds include (1S,2S)-(-)-1,2-Diphenylethylenediamine and Ruthenium dichloride.

What is the IUPAC name of the compound?

The IUPAC name is [1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;dichlororuthenium;(1S,2S)-1,2-diphenylethane-1,2-diamine.

What is the InChIKey of the compound?

The InChIKey is HYMSONXJNGZZBM-LISIALKWSA-L.

What is the canonical SMILES of the compound?

The canonical SMILES is CC1=CC(=CC(=C1)P(C2=C(C3=CC=CC=C3C=C2)C4=C(C=CC5=CC=CC=C54)P(C6=CC(=CC(=C6)C)C)C7=CC(=CC(=C7)C)C)C8=CC(=CC(=C8)C)C)C.C1=CC=C(C=C1)C(C(C2=CC=CC=C2)N)N.Cl[Ru]Cl.

What is the CAS number of the compound?

The CAS number is 220114-03-4.

What is the topological polar surface area of the compound?

The topological polar surface area is 52 Å2.

What is the chemical formula of the compound with PubChem CID 11136945?

The chemical formula is C66H64Cl2N2P2Ru.

When was the compound first created?

The compound was created on 2006-10-26.

What are the synonyms for the compound with PubChem CID 11136945?

Some synonyms include RUCL2[(S)-XYLBINAP][(S,S)-DPEN], RuCl2[(S)-(DM-BINAP)][(S,S)-DPEN], and others listed in the reference.

How many hydrogen bond donor counts does the compound have?

The compound has 2 hydrogen bond donor counts.

What is the exact mass of the compound?

The exact mass is 1118.296520 g/mol.

How many rotatable bond counts does the compound have?

The compound has 10 rotatable bond counts.

How many heavy atoms are in the compound?

There are 73 heavy atoms in the compound.

What is the complexity value of the compound?

The complexity value is 1170.