9-[4-[4-(2-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-3-cyanophenyl]carbazole-3,6-dicarbonitrile

C45H27N5 — CID 155086243

About 9-[4-[4-(2-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-3-cyanophenyl]carbazole-3,6-dicarbonitrile

9-[4-[4-(2-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-3-cyanophenyl]carbazole-3,6-dicarbonitrile (PubChem CID 155086243) has the molecular formula C45H27N5 and a molecular weight of 637.75 g/mol. Its IUPAC name is 9-[4-[4-(2-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-3-cyanophenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[4-[4-(2-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-3-cyanophenyl]carbazole-3,6-dicarbonitrile
• PubChem CID: 155086243
• Molecular Formula: C45H27N5
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.23
• IUPAC Name: 9-[4-[4-(2-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-3-cyanophenyl]carbazole-3,6-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2ccc(C3=C(n4c5ccccc5c5ccccc54)CCC=C3)cc2)c(C#N)c1
• InChI: InChI=1S/C45H27N5/c46-26-29-13-21-44-39(23-29)40-24-30(27-47)14-22-45(40)49(44)34-19-20-35(33(25-34)28-48)31-15-17-32(18-16-31)36-7-1-4-10-41(36)50-42-11-5-2-8-37(42)38-9-3-6-12-43(38)50/h1-3,5-9,11-25H,4,10H2
• InChIKey: GIISBJQHGDTMNF-UHFFFAOYSA-N
• XLogP: 10.89
• 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	10.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(2-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-3-cyanophenyl]carbazole-3,6-dicarbonitrile?

The IUPAC name of 9-[4-[4-(2-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-3-cyanophenyl]carbazole-3,6-dicarbonitrile (CID 155086243) is 9-[4-[4-(2-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-3-cyanophenyl]carbazole-3,6-dicarbonitrile.

What is the SMILES notation for 9-[4-[4-(2-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-3-cyanophenyl]carbazole-3,6-dicarbonitrile?

The canonical SMILES for 9-[4-[4-(2-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-3-cyanophenyl]carbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2ccc(C3=C(n4c5ccccc5c5ccccc54)CCC=C3)cc2)c(C#N)c1.

What is the InChIKey of 9-[4-[4-(2-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-3-cyanophenyl]carbazole-3,6-dicarbonitrile?

The InChIKey is GIISBJQHGDTMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5/c46-26-29-13-21-44-39(23-29)40-24-30(27-47)14-22-45(40)49(44)34-19-20-35(33(25-34)28-48)31-15-17-32(18-16-31)36-7-1-4-10-41(36)50-42-11-5-2-8-37(42)38-9-3-6-12-43(38)50/h1-3,5-9,11-25H,4,10H2.

What are the key properties of 9-[4-[4-(2-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-3-cyanophenyl]carbazole-3,6-dicarbonitrile?

9-[4-[4-(2-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-3-cyanophenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 637.75 g/mol, XLogP of 10.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(2-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-3-cyanophenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 155086243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).