5-[3-(5-carbazol-9-yl-6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4-(6H-cyclohepta[b]indol-5-yl)benzene-1,3-dicarbonitrile

C46H34N4 — CID 167280469

About 5-[3-(5-carbazol-9-yl-6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4-(6H-cyclohepta[b]indol-5-yl)benzene-1,3-dicarbonitrile

5-[3-(5-carbazol-9-yl-6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4-(6H-cyclohepta[b]indol-5-yl)benzene-1,3-dicarbonitrile (PubChem CID 167280469) has the molecular formula C46H34N4 and a molecular weight of 642.81 g/mol. Its IUPAC name is 5-[3-(5-carbazol-9-yl-6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4-(6H-cyclohepta[b]indol-5-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[3-(5-carbazol-9-yl-6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4-(6H-cyclohepta[b]indol-5-yl)benzene-1,3-dicarbonitrile
• PubChem CID: 167280469
• Molecular Formula: C46H34N4
• Molecular Weight: 642.81 g/mol
• Exact Mass: 642.28
• IUPAC Name: 5-[3-(5-carbazol-9-yl-6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4-(6H-cyclohepta[b]indol-5-yl)benzene-1,3-dicarbonitrile
• SMILES: CC1C(n2c3ccccc3c3ccccc32)=CC=CC1C1=CC(c2cc(C#N)cc(C#N)c2-n2c3c(c4ccccc42)C=CC=CC3)CC=C1
• InChI: InChI=1S/C46H34N4/c1-30-35(19-12-24-41(30)49-42-21-8-5-16-36(42)37-17-6-9-22-43(37)49)32-13-11-14-33(27-32)40-26-31(28-47)25-34(29-48)46(40)50-44-20-4-2-3-15-38(44)39-18-7-10-23-45(39)50/h2-13,15-19,21-27,30,33,35H,14,20H2,1H3
• InChIKey: ANHZKTCZUYMOTJ-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.81
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-carbazol-9-yl-6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4-(6H-cyclohepta[b]indol-5-yl)benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[3-(5-carbazol-9-yl-6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4-(6H-cyclohepta[b]indol-5-yl)benzene-1,3-dicarbonitrile (CID 167280469) is 5-[3-(5-carbazol-9-yl-6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4-(6H-cyclohepta[b]indol-5-yl)benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[3-(5-carbazol-9-yl-6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4-(6H-cyclohepta[b]indol-5-yl)benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[3-(5-carbazol-9-yl-6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4-(6H-cyclohepta[b]indol-5-yl)benzene-1,3-dicarbonitrile is CC1C(n2c3ccccc3c3ccccc32)=CC=CC1C1=CC(c2cc(C#N)cc(C#N)c2-n2c3c(c4ccccc42)C=CC=CC3)CC=C1.

What is the InChIKey of 5-[3-(5-carbazol-9-yl-6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4-(6H-cyclohepta[b]indol-5-yl)benzene-1,3-dicarbonitrile?

The InChIKey is ANHZKTCZUYMOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4/c1-30-35(19-12-24-41(30)49-42-21-8-5-16-36(42)37-17-6-9-22-43(37)49)32-13-11-14-33(27-32)40-26-31(28-47)25-34(29-48)46(40)50-44-20-4-2-3-15-38(44)39-18-7-10-23-45(39)50/h2-13,15-19,21-27,30,33,35H,14,20H2,1H3.

What are the key properties of 5-[3-(5-carbazol-9-yl-6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4-(6H-cyclohepta[b]indol-5-yl)benzene-1,3-dicarbonitrile?

5-[3-(5-carbazol-9-yl-6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4-(6H-cyclohepta[b]indol-5-yl)benzene-1,3-dicarbonitrile has a molecular weight of 642.81 g/mol, XLogP of 10.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(5-carbazol-9-yl-6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4-(6H-cyclohepta[b]indol-5-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167280469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).