9-(3-cyanophenyl)-8-[2-[9-(2-cyanophenyl)carbazol-3-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile

C45H29N5 — CID 146185736

About 9-(3-cyanophenyl)-8-[2-[9-(2-cyanophenyl)carbazol-3-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile

9-(3-cyanophenyl)-8-[2-[9-(2-cyanophenyl)carbazol-3-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile (PubChem CID 146185736) has the molecular formula C45H29N5 and a molecular weight of 639.76 g/mol. Its IUPAC name is 9-(3-cyanophenyl)-8-[2-[9-(2-cyanophenyl)carbazol-3-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-(3-cyanophenyl)-8-[2-[9-(2-cyanophenyl)carbazol-3-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile
• PubChem CID: 146185736
• Molecular Formula: C45H29N5
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.24
• IUPAC Name: 9-(3-cyanophenyl)-8-[2-[9-(2-cyanophenyl)carbazol-3-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile
• SMILES: N#Cc1cccc(-n2c3c(c4cccc(C5=C(c6ccc7c(c6)c6ccccc6n7-c6ccccc6C#N)CCC=C5)c42)CC(C#N)C=C3)c1
• InChI: InChI=1S/C45H29N5/c46-26-29-9-7-11-33(23-29)49-43-21-19-30(27-47)24-39(43)38-16-8-15-37(45(38)49)35-13-3-2-12-34(35)31-20-22-44-40(25-31)36-14-4-6-18-42(36)50(44)41-17-5-1-10-32(41)28-48/h1,3-11,13-23,25,30H,2,12,24H2
• InChIKey: AZGOXTKMFWRODJ-UHFFFAOYSA-N
• XLogP: 10.44
• 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	639.76
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(3-cyanophenyl)-8-[2-[9-(2-cyanophenyl)carbazol-3-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile?

The IUPAC name of 9-(3-cyanophenyl)-8-[2-[9-(2-cyanophenyl)carbazol-3-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile (CID 146185736) is 9-(3-cyanophenyl)-8-[2-[9-(2-cyanophenyl)carbazol-3-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile.

What is the SMILES notation for 9-(3-cyanophenyl)-8-[2-[9-(2-cyanophenyl)carbazol-3-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile?

The canonical SMILES for 9-(3-cyanophenyl)-8-[2-[9-(2-cyanophenyl)carbazol-3-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile is N#Cc1cccc(-n2c3c(c4cccc(C5=C(c6ccc7c(c6)c6ccccc6n7-c6ccccc6C#N)CCC=C5)c42)CC(C#N)C=C3)c1.

What is the InChIKey of 9-(3-cyanophenyl)-8-[2-[9-(2-cyanophenyl)carbazol-3-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile?

The InChIKey is AZGOXTKMFWRODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5/c46-26-29-9-7-11-33(23-29)49-43-21-19-30(27-47)24-39(43)38-16-8-15-37(45(38)49)35-13-3-2-12-34(35)31-20-22-44-40(25-31)36-14-4-6-18-42(36)50(44)41-17-5-1-10-32(41)28-48/h1,3-11,13-23,25,30H,2,12,24H2.

What are the key properties of 9-(3-cyanophenyl)-8-[2-[9-(2-cyanophenyl)carbazol-3-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile?

9-(3-cyanophenyl)-8-[2-[9-(2-cyanophenyl)carbazol-3-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile has a molecular weight of 639.76 g/mol, XLogP of 10.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-cyanophenyl)-8-[2-[9-(2-cyanophenyl)carbazol-3-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile is sourced from PubChem (CID 146185736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).