9-(4-cyanocyclohexa-2,4-dien-1-yl)-8-[2-[9-(2-cyanophenyl)carbazol-2-yl]phenyl]carbazole-3-carbonitrile

C45H27N5 — CID 146182087

About 9-(4-cyanocyclohexa-2,4-dien-1-yl)-8-[2-[9-(2-cyanophenyl)carbazol-2-yl]phenyl]carbazole-3-carbonitrile

9-(4-cyanocyclohexa-2,4-dien-1-yl)-8-[2-[9-(2-cyanophenyl)carbazol-2-yl]phenyl]carbazole-3-carbonitrile (PubChem CID 146182087) has the molecular formula C45H27N5 and a molecular weight of 637.75 g/mol. Its IUPAC name is 9-(4-cyanocyclohexa-2,4-dien-1-yl)-8-[2-[9-(2-cyanophenyl)carbazol-2-yl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-(4-cyanocyclohexa-2,4-dien-1-yl)-8-[2-[9-(2-cyanophenyl)carbazol-2-yl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 146182087
• Molecular Formula: C45H27N5
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.23
• IUPAC Name: 9-(4-cyanocyclohexa-2,4-dien-1-yl)-8-[2-[9-(2-cyanophenyl)carbazol-2-yl]phenyl]carbazole-3-carbonitrile
• SMILES: N#CC1=CCC(n2c3ccc(C#N)cc3c3cccc(-c4ccccc4-c4ccc5c6ccccc6n(-c6ccccc6C#N)c5c4)c32)C=C1
• InChI: InChI=1S/C45H27N5/c46-26-29-16-20-33(21-17-29)49-43-23-18-30(27-47)24-40(43)39-13-7-12-38(45(39)49)35-10-3-2-9-34(35)31-19-22-37-36-11-4-6-15-42(36)50(44(37)25-31)41-14-5-1-8-32(41)28-48/h1-20,22-25,33H,21H2
• InChIKey: CUSJIQOZRHSUDS-UHFFFAOYSA-N
• XLogP: 10.92
• 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	10.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-(4-cyanocyclohexa-2,4-dien-1-yl)-8-[2-[9-(2-cyanophenyl)carbazol-2-yl]phenyl]carbazole-3-carbonitrile (CID 146182087) is 9-(4-cyanocyclohexa-2,4-dien-1-yl)-8-[2-[9-(2-cyanophenyl)carbazol-2-yl]phenyl]carbazole-3-carbonitrile.

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

The canonical SMILES for 9-(4-cyanocyclohexa-2,4-dien-1-yl)-8-[2-[9-(2-cyanophenyl)carbazol-2-yl]phenyl]carbazole-3-carbonitrile is N#CC1=CCC(n2c3ccc(C#N)cc3c3cccc(-c4ccccc4-c4ccc5c6ccccc6n(-c6ccccc6C#N)c5c4)c32)C=C1.

What is the InChIKey of 9-(4-cyanocyclohexa-2,4-dien-1-yl)-8-[2-[9-(2-cyanophenyl)carbazol-2-yl]phenyl]carbazole-3-carbonitrile?

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

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

9-(4-cyanocyclohexa-2,4-dien-1-yl)-8-[2-[9-(2-cyanophenyl)carbazol-2-yl]phenyl]carbazole-3-carbonitrile has a molecular weight of 637.75 g/mol, XLogP of 10.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-cyanocyclohexa-2,4-dien-1-yl)-8-[2-[9-(2-cyanophenyl)carbazol-2-yl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 146182087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).