Emeraldine

• Catalog Number: ACM5612442
• Product Name: Emeraldine
• CAS: 5612-44-2
• Category: Main Products
• Synonyms: emeraldine
• IUPAC Name: 4-N-[4-[4-[4-[[4-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,5-dien-1-ylidene]amino]anilino]anilino]phenyl]benzene-1,4-diamine
• Molecular Weight: 726.9g/mol
• Molecular Formula: C48H38N8
• Canonical SMILES: C1=CC=C(C=C1)N=C2C=CC(=NC3=CC=C(C=C3)N=C4C=CC(=NC5=CC=C(C=C5)NC6=CC=C(C=C6)NC7=CC=C(C=C7)NC8=CC=C(C=C8)N)C=C4)C=C2
• InChI: InChI=1S/C48H38N8/c49-34-6-8-36(9-7-34)51-38-14-16-40(17-15-38)53-42-22-24-44(25-23-42)55-46-30-32-48(33-31-46)56-47-28-26-45(27-29-47)54-43-20-18-41(19-21-43)52-39-12-10-37(11-13-39)50-35-4-2-1-3-5-35/h1-33,51,53,55H,49H2
• InChI Key: UBOHYACRFJAUIB-UHFFFAOYSA-N
• Appearance: Black powder
• Complexity: 1450
• Covalently-Bonded Unit Count: 1
• Exact Mass: 726.321943g/mol
• Formal Charge: 0
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Heavy Atom Count: 56
• Monoisotopic Mass: 726.321943g/mol
• Rotatable Bond Count: 10
• XLogP3: 9.4

Custom Q&A

What is the molecular formula of Emeraldine?

The molecular formula of Emeraldine is C48H38N8.

What are the synonyms for Emeraldine?

The synonyms for Emeraldine are CS-0254279 and F83254.

What is the molecular weight of Emeraldine?

The molecular weight of Emeraldine is 726.9 g/mol.

When was Emeraldine created?

Emeraldine was created on January 25, 2019.

When was Emeraldine last modified?

Emeraldine was last modified on October 21, 2023.

What is the IUPAC name of Emeraldine?

The IUPAC name of Emeraldine is 4-N-[4-[4-[4-[[4-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,5-dien-1-ylidene]amino]anilino]anilino]phenyl]benzene-1,4-diamine.

What is the InChI of Emeraldine?

The InChI of Emeraldine is InChI=1S/C48H38N8/c49-34-6-8-36(9-7-34)51-38-14-16-40(17-15-38)53-42-22-24-44(25-23-42)55-46-30-32-48(33-31-46)56-47-28-26-45(27-29-47)54-43-20-18-41(19-21-43)52-39-12-10-37(11-13-39)50-35-4-2-1-3-5-35/h1-33,51,53,55H,49H2.

What is the InChIKey of Emeraldine?

The InChIKey of Emeraldine is UBOHYACRFJAUIB-UHFFFAOYSA-N.

What is the canonical SMILES of Emeraldine?

The canonical SMILES of Emeraldine is C1=CC=C(C=C1)N=C2C=CC(=NC3=CC=C(C=C3)N=C4C=CC(=NC5=CC=C(C=C5)NC6=CC=C(C=C6)NC7=CC=C(C=C7)NC8=CC=C(C=C8)N)C=C4)C=C2.

How many hydrogen bond acceptors does Emeraldine have?

Emeraldine has 8 hydrogen bond acceptors.