9-[2-[2-[4-(4-cyanocarbazol-9-yl)-6-(cyanomethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile

C46H29N5 — CID 167280615

About 9-[2-[2-[4-(4-cyanocarbazol-9-yl)-6-(cyanomethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile

9-[2-[2-[4-(4-cyanocarbazol-9-yl)-6-(cyanomethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 167280615) has the molecular formula C46H29N5 and a molecular weight of 651.77 g/mol. Its IUPAC name is 9-[2-[2-[4-(4-cyanocarbazol-9-yl)-6-(cyanomethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[2-[2-[4-(4-cyanocarbazol-9-yl)-6-(cyanomethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 167280615
• Molecular Formula: C46H29N5
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.24
• IUPAC Name: 9-[2-[2-[4-(4-cyanocarbazol-9-yl)-6-(cyanomethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile
• SMILES: N#CCC1C=C(n2c3ccccc3c3c(C#N)cccc32)C=CC1c1ccccc1-c1ccccc1-n1c2ccccc2c2cc(C#N)ccc21
• InChI: InChI=1S/C46H29N5/c47-25-24-31-27-33(50-43-18-8-5-15-39(43)46-32(29-49)10-9-19-45(46)50)21-22-34(31)35-11-1-2-12-36(35)37-13-3-6-16-41(37)51-42-17-7-4-14-38(42)40-26-30(28-48)20-23-44(40)51/h1-23,26-27,31,34H,24H2
• InChIKey: KUHOXEJEIWFDTH-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 81.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-[4-(4-cyanocarbazol-9-yl)-6-(cyanomethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[2-[2-[4-(4-cyanocarbazol-9-yl)-6-(cyanomethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile (CID 167280615) is 9-[2-[2-[4-(4-cyanocarbazol-9-yl)-6-(cyanomethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[2-[2-[4-(4-cyanocarbazol-9-yl)-6-(cyanomethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[2-[2-[4-(4-cyanocarbazol-9-yl)-6-(cyanomethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile is N#CCC1C=C(n2c3ccccc3c3c(C#N)cccc32)C=CC1c1ccccc1-c1ccccc1-n1c2ccccc2c2cc(C#N)ccc21.

What is the InChIKey of 9-[2-[2-[4-(4-cyanocarbazol-9-yl)-6-(cyanomethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile?

The InChIKey is KUHOXEJEIWFDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5/c47-25-24-31-27-33(50-43-18-8-5-15-39(43)46-32(29-49)10-9-19-45(46)50)21-22-34(31)35-11-1-2-12-36(35)37-13-3-6-16-41(37)51-42-17-7-4-14-38(42)40-26-30(28-48)20-23-44(40)51/h1-23,26-27,31,34H,24H2.

What are the key properties of 9-[2-[2-[4-(4-cyanocarbazol-9-yl)-6-(cyanomethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile?

9-[2-[2-[4-(4-cyanocarbazol-9-yl)-6-(cyanomethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 651.77 g/mol, XLogP of 11.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[2-[4-(4-cyanocarbazol-9-yl)-6-(cyanomethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 167280615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).