9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanocyclohexa-2,4-dien-1-yl]-6-(cyanomethyl)carbazole-3-carbonitrile

C46H29N5 — CID 155086167

About 9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanocyclohexa-2,4-dien-1-yl]-6-(cyanomethyl)carbazole-3-carbonitrile

9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanocyclohexa-2,4-dien-1-yl]-6-(cyanomethyl)carbazole-3-carbonitrile (PubChem CID 155086167) has the molecular formula C46H29N5 and a molecular weight of 651.77 g/mol. Its IUPAC name is 9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanocyclohexa-2,4-dien-1-yl]-6-(cyanomethyl)carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanocyclohexa-2,4-dien-1-yl]-6-(cyanomethyl)carbazole-3-carbonitrile
• PubChem CID: 155086167
• Molecular Formula: C46H29N5
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.24
• IUPAC Name: 9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanocyclohexa-2,4-dien-1-yl]-6-(cyanomethyl)carbazole-3-carbonitrile
• SMILES: N#CCc1ccc2c(c1)c1cc(C#N)ccc1n2C1CC=CC(c2cccc(-c3ccccc3-n3c4ccccc4c4ccccc43)c2)=C1C#N
• InChI: InChI=1S/C46H29N5/c47-24-23-30-19-21-45-38(25-30)39-26-31(28-48)20-22-46(39)51(45)44-18-8-14-34(40(44)29-49)32-9-7-10-33(27-32)35-11-1-4-15-41(35)50-42-16-5-2-12-36(42)37-13-3-6-17-43(37)50/h1-17,19-22,25-27,44H,18,23H2
• InChIKey: GGSROGCLTDJOSW-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 81.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanocyclohexa-2,4-dien-1-yl]-6-(cyanomethyl)carbazole-3-carbonitrile?

The IUPAC name of 9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanocyclohexa-2,4-dien-1-yl]-6-(cyanomethyl)carbazole-3-carbonitrile (CID 155086167) is 9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanocyclohexa-2,4-dien-1-yl]-6-(cyanomethyl)carbazole-3-carbonitrile.

What is the SMILES notation for 9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanocyclohexa-2,4-dien-1-yl]-6-(cyanomethyl)carbazole-3-carbonitrile?

The canonical SMILES for 9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanocyclohexa-2,4-dien-1-yl]-6-(cyanomethyl)carbazole-3-carbonitrile is N#CCc1ccc2c(c1)c1cc(C#N)ccc1n2C1CC=CC(c2cccc(-c3ccccc3-n3c4ccccc4c4ccccc43)c2)=C1C#N.

What is the InChIKey of 9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanocyclohexa-2,4-dien-1-yl]-6-(cyanomethyl)carbazole-3-carbonitrile?

The InChIKey is GGSROGCLTDJOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5/c47-24-23-30-19-21-45-38(25-30)39-26-31(28-48)20-22-46(39)51(45)44-18-8-14-34(40(44)29-49)32-9-7-10-33(27-32)35-11-1-4-15-41(35)50-42-16-5-2-12-36(42)37-13-3-6-17-43(37)50/h1-17,19-22,25-27,44H,18,23H2.

What are the key properties of 9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanocyclohexa-2,4-dien-1-yl]-6-(cyanomethyl)carbazole-3-carbonitrile?

9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanocyclohexa-2,4-dien-1-yl]-6-(cyanomethyl)carbazole-3-carbonitrile has a molecular weight of 651.77 g/mol, XLogP of 10.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanocyclohexa-2,4-dien-1-yl]-6-(cyanomethyl)carbazole-3-carbonitrile is sourced from PubChem (CID 155086167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).