9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile

C₄₅H₂₇N₅ — CID 155085821

About 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile

9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile (PubChem CID 155085821) has the molecular formula C₄₅H₂₇N₅ and a molecular weight of 637.75 g/mol. Its IUPAC name is 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile
• PubChem CID: 155085821
• Molecular Formula: C₄₅H₂₇N₅
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.23
• IUPAC Name: 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)c1c(C#N)cccc1n2-c1ccc(C2=CC(c3ccccc3-n3c4ccccc4c4ccccc43)C(C#N)C=C2)cc1
• InChI: InChI=1S/C45H27N5/c46-26-29-16-23-43-39(24-29)45-33(28-48)8-7-15-44(45)49(43)34-21-19-30(20-22-34)31-17-18-32(27-47)38(25-31)37-11-3-6-14-42(37)50-40-12-4-1-9-35(40)36-10-2-5-13-41(36)50/h1-25,32,38H
• InChIKey: AUKWANZKCPHIIX-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 81.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile?

The IUPAC name of 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile (CID 155085821) is 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile.

What is the SMILES notation for 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile?

The canonical SMILES for 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile is N#Cc1ccc2c(c1)c1c(C#N)cccc1n2-c1ccc(C2=CC(c3ccccc3-n3c4ccccc4c4ccccc43)C(C#N)C=C2)cc1.

What is the InChIKey of 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile?

The InChIKey is AUKWANZKCPHIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5/c46-26-29-16-23-43-39(24-29)45-33(28-48)8-7-15-44(45)49(43)34-21-19-30(20-22-34)31-17-18-32(27-47)38(25-31)37-11-3-6-14-42(37)50-40-12-4-1-9-35(40)36-10-2-5-13-41(36)50/h1-25,32,38H.

What are the key properties of 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile?

9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile has a molecular weight of 637.75 g/mol, XLogP of 10.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile is sourced from PubChem (CID 155085821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155085821 — identifiers, structure, computed properties (public domain)

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