9-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]carbazole-3-carbonitrile

C38H30N2 — CID 118686626

About 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]carbazole-3-carbonitrile

9-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]carbazole-3-carbonitrile (PubChem CID 118686626) has the molecular formula C38H30N2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]carbazole-3-carbonitrile
• PubChem CID: 118686626
• Molecular Formula: C38H30N2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.24
• IUPAC Name: 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]carbazole-3-carbonitrile
• SMILES: CC1C=C(c2cccc(-c3ccc4c(c3)c3cc(C#N)ccc3n4-c3ccc(C4C=CC=CC4)cc3)c2)C=CC1
• InChI: InChI=1S/C38H30N2/c1-26-7-5-10-30(21-26)31-11-6-12-32(23-31)33-16-20-38-36(24-33)35-22-27(25-39)13-19-37(35)40(38)34-17-14-29(15-18-34)28-8-3-2-4-9-28/h2-6,8,10-24,26,28H,7,9H2,1H3
• InChIKey: BLTZXVHUYNMYHI-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 28.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]carbazole-3-carbonitrile (CID 118686626) is 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]carbazole-3-carbonitrile is CC1C=C(c2cccc(-c3ccc4c(c3)c3cc(C#N)ccc3n4-c3ccc(C4C=CC=CC4)cc3)c2)C=CC1.

What is the InChIKey of 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]carbazole-3-carbonitrile?

The InChIKey is BLTZXVHUYNMYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N2/c1-26-7-5-10-30(21-26)31-11-6-12-32(23-31)33-16-20-38-36(24-33)35-22-27(25-39)13-19-37(35)40(38)34-17-14-29(15-18-34)28-8-3-2-4-9-28/h2-6,8,10-24,26,28H,7,9H2,1H3.

What are the key properties of 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]carbazole-3-carbonitrile?

9-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]carbazole-3-carbonitrile has a molecular weight of 514.67 g/mol, XLogP of 9.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 118686626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).