9-[3-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile

C46H29N5 — CID 155086189

About 9-[3-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile

9-[3-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 155086189) has the molecular formula C46H29N5 and a molecular weight of 651.77 g/mol. Its IUPAC name is 9-[3-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[3-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 155086189
• Molecular Formula: C46H29N5
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.24
• IUPAC Name: 9-[3-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile
• SMILES: CC1CC=CC(c2cc(-c3cccc(-n4c5ccccc5c5cc(C#N)ccc54)c3)ccc2C#N)=C1n1c2ccccc2c2cc(C#N)ccc21
• InChI: InChI=1S/C46H29N5/c1-29-8-6-13-38(46(29)51-43-15-5-3-12-37(43)41-23-31(27-48)17-21-45(41)51)39-25-33(18-19-34(39)28-49)32-9-7-10-35(24-32)50-42-14-4-2-11-36(42)40-22-30(26-47)16-20-44(40)50/h2-7,9-25,29H,8H2,1H3
• InChIKey: BDYRQYRJSHIMEJ-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 81.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[3-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile (CID 155086189) is 9-[3-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[3-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[3-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile is CC1CC=CC(c2cc(-c3cccc(-n4c5ccccc5c5cc(C#N)ccc54)c3)ccc2C#N)=C1n1c2ccccc2c2cc(C#N)ccc21.

What is the InChIKey of 9-[3-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile?

The InChIKey is BDYRQYRJSHIMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5/c1-29-8-6-13-38(46(29)51-43-15-5-3-12-37(43)41-23-31(27-48)17-21-45(41)51)39-25-33(18-19-34(39)28-49)32-9-7-10-35(24-32)50-42-14-4-2-11-36(42)40-22-30(26-47)16-20-44(40)50/h2-7,9-25,29H,8H2,1H3.

What are the key properties of 9-[3-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile?

9-[3-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 651.77 g/mol, XLogP of 11.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155086189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).