3-[3-[2-cyano-4-[2-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)anilino]phenyl]phenyl]-4-(6H-cyclohepta[b]indol-5-yl)benzonitrile

C47H33N5 — CID 155086277

About 3-[3-[2-cyano-4-[2-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)anilino]phenyl]phenyl]-4-(6H-cyclohepta[b]indol-5-yl)benzonitrile

3-[3-[2-cyano-4-[2-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)anilino]phenyl]phenyl]-4-(6H-cyclohepta[b]indol-5-yl)benzonitrile (PubChem CID 155086277) has the molecular formula C47H33N5 and a molecular weight of 667.82 g/mol. Its IUPAC name is 3-[3-[2-cyano-4-[2-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)anilino]phenyl]phenyl]-4-(6H-cyclohepta[b]indol-5-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[2-cyano-4-[2-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)anilino]phenyl]phenyl]-4-(6H-cyclohepta[b]indol-5-yl)benzonitrile
• PubChem CID: 155086277
• Molecular Formula: C47H33N5
• Molecular Weight: 667.82 g/mol
• Exact Mass: 667.27
• IUPAC Name: 3-[3-[2-cyano-4-[2-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)anilino]phenyl]phenyl]-4-(6H-cyclohepta[b]indol-5-yl)benzonitrile
• SMILES: CC1C=CC(C#N)=CC1c1ccccc1Nc1ccc(-c2cccc(-c3cc(C#N)ccc3-n3c4c(c5ccccc53)C=CC=CC4)c2)c(C#N)c1
• InChI: InChI=1S/C47H33N5/c1-31-18-19-32(28-48)24-42(31)39-12-5-7-15-44(39)51-37-21-22-38(36(27-37)30-50)34-10-9-11-35(26-34)43-25-33(29-49)20-23-47(43)52-45-16-4-2-3-13-40(45)41-14-6-8-17-46(41)52/h2-15,17-27,31,42,51H,16H2,1H3
• InChIKey: DQFYFYWLRGHJKA-UHFFFAOYSA-N
• XLogP: 11.32
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.82
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-cyano-4-[2-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)anilino]phenyl]phenyl]-4-(6H-cyclohepta[b]indol-5-yl)benzonitrile?

The IUPAC name of 3-[3-[2-cyano-4-[2-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)anilino]phenyl]phenyl]-4-(6H-cyclohepta[b]indol-5-yl)benzonitrile (CID 155086277) is 3-[3-[2-cyano-4-[2-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)anilino]phenyl]phenyl]-4-(6H-cyclohepta[b]indol-5-yl)benzonitrile.

What is the SMILES notation for 3-[3-[2-cyano-4-[2-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)anilino]phenyl]phenyl]-4-(6H-cyclohepta[b]indol-5-yl)benzonitrile?

The canonical SMILES for 3-[3-[2-cyano-4-[2-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)anilino]phenyl]phenyl]-4-(6H-cyclohepta[b]indol-5-yl)benzonitrile is CC1C=CC(C#N)=CC1c1ccccc1Nc1ccc(-c2cccc(-c3cc(C#N)ccc3-n3c4c(c5ccccc53)C=CC=CC4)c2)c(C#N)c1.

What is the InChIKey of 3-[3-[2-cyano-4-[2-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)anilino]phenyl]phenyl]-4-(6H-cyclohepta[b]indol-5-yl)benzonitrile?

The InChIKey is DQFYFYWLRGHJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N5/c1-31-18-19-32(28-48)24-42(31)39-12-5-7-15-44(39)51-37-21-22-38(36(27-37)30-50)34-10-9-11-35(26-34)43-25-33(29-49)20-23-47(43)52-45-16-4-2-3-13-40(45)41-14-6-8-17-46(41)52/h2-15,17-27,31,42,51H,16H2,1H3.

What are the key properties of 3-[3-[2-cyano-4-[2-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)anilino]phenyl]phenyl]-4-(6H-cyclohepta[b]indol-5-yl)benzonitrile?

3-[3-[2-cyano-4-[2-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)anilino]phenyl]phenyl]-4-(6H-cyclohepta[b]indol-5-yl)benzonitrile has a molecular weight of 667.82 g/mol, XLogP of 11.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-cyano-4-[2-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)anilino]phenyl]phenyl]-4-(6H-cyclohepta[b]indol-5-yl)benzonitrile is sourced from PubChem (CID 155086277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).