9-(1-Octylnonyl)carbazole-2,7-bis(boronic acid pinacol ester)

• CAS: 958261-51-3
• Catalog Number: ACM958261513
• Category: Boronic Esters
• Molecular Weight: 657.58
• Molecular Formula: C₄₁H₆₅B₂NO₄
• Synonyms: 9-(1-Octylnonyl)carbazole-2,7-bis(boronic acid pinacol ester);9-(1-Octylnonyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
• Density: 1.01

Custom Q&A

What is the molecular formula of the compound with PubChem CID 51341870?

The molecular formula is C41H65B2NO4.

What is the IUPAC name of the compound?

The IUPAC name is 9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

What is the computed InChI of the compound?

The InChI is InChI=1S/C41H65B2NO4/c1-11-13-15-17-19-21-23-33(24-22-20-18-16-14-12-2)44-36-29-31(42-45-38(3,4)39(5,6)46-42)25-27-34(36)35-28-26-32(30-37(35)44)43-47-40(7,8)41(9,10)48-43/h25-30,33H,11-24H2,1-10H3.

What is the canonical SMILES representation of the compound?

The canonical SMILES is B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=C(N3C(CCCCCCCC)CCCCCCCC)C=C(C=C4)B5OC(C(O5)(C)C)(C)C.

How many hydrogen bond donor counts does the compound have?

The compound has 0 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does the compound have?

The compound has 4 hydrogen bond acceptor counts.

What is the exact mass of the compound?

The exact mass is 657.5099699 g/mol.

How many rotatable bond counts does the compound have?

The compound has 17 rotatable bond counts.

What is the topological polar surface area of the compound?

The topological polar surface area is 41.8Ų.

Is the compound considered canonicalized?

Yes, the compound is canonicalized according to PubChem.