2,6-di(carbazol-9-yl)-3-(3-cyclohexa-1,3-dien-5-yn-1-yl-6-phenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-methylbenzonitrile

C80H49N5 — CID 170003074

About 2,6-di(carbazol-9-yl)-3-(3-cyclohexa-1,3-dien-5-yn-1-yl-6-phenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-methylbenzonitrile

2,6-di(carbazol-9-yl)-3-(3-cyclohexa-1,3-dien-5-yn-1-yl-6-phenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-methylbenzonitrile (PubChem CID 170003074) has the molecular formula C80H49N5 and a molecular weight of 1080.31 g/mol. Its IUPAC name is 2,6-di(carbazol-9-yl)-3-(3-cyclohexa-1,3-dien-5-yn-1-yl-6-phenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-methylbenzonitrile.

Molecular Properties

• Compound Name: 2,6-di(carbazol-9-yl)-3-(3-cyclohexa-1,3-dien-5-yn-1-yl-6-phenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-methylbenzonitrile
• PubChem CID: 170003074
• Molecular Formula: C80H49N5
• Molecular Weight: 1080.31 g/mol
• Exact Mass: 1079.40
• IUPAC Name: 2,6-di(carbazol-9-yl)-3-(3-cyclohexa-1,3-dien-5-yn-1-yl-6-phenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-methylbenzonitrile
• SMILES: Cc1c(-n2c3ccc(-c4c#cccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C80H49N5/c1-51-77(82-73-42-38-56(52-22-6-2-7-23-52)46-64(73)65-47-57(39-43-74(65)82)53-24-8-3-9-25-53)79(84-69-34-18-14-30-60(69)61-31-15-19-35-70(61)84)68(50-81)80(85-71-36-20-16-32-62(71)63-33-17-21-37-72(63)85)78(51)83-75-44-40-58(54-26-10-4-11-27-54)48-66(75)67-49-59(41-45-76(67)83)55-28-12-5-13-29-55/h2-12,14-28,30-49H,1H3
• InChIKey: KXWVTPZYALZUFJ-UHFFFAOYSA-N
• XLogP: 20.52
• TPSA: 43.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.31
LogP ≤ 5	20.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,6-di(carbazol-9-yl)-3-(3-cyclohexa-1,3-dien-5-yn-1-yl-6-phenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-methylbenzonitrile?

The IUPAC name of 2,6-di(carbazol-9-yl)-3-(3-cyclohexa-1,3-dien-5-yn-1-yl-6-phenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-methylbenzonitrile (CID 170003074) is 2,6-di(carbazol-9-yl)-3-(3-cyclohexa-1,3-dien-5-yn-1-yl-6-phenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-methylbenzonitrile.

What is the SMILES notation for 2,6-di(carbazol-9-yl)-3-(3-cyclohexa-1,3-dien-5-yn-1-yl-6-phenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-methylbenzonitrile?

The canonical SMILES for 2,6-di(carbazol-9-yl)-3-(3-cyclohexa-1,3-dien-5-yn-1-yl-6-phenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-methylbenzonitrile is Cc1c(-n2c3ccc(-c4c#cccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.

What is the InChIKey of 2,6-di(carbazol-9-yl)-3-(3-cyclohexa-1,3-dien-5-yn-1-yl-6-phenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-methylbenzonitrile?

The InChIKey is KXWVTPZYALZUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H49N5/c1-51-77(82-73-42-38-56(52-22-6-2-7-23-52)46-64(73)65-47-57(39-43-74(65)82)53-24-8-3-9-25-53)79(84-69-34-18-14-30-60(69)61-31-15-19-35-70(61)84)68(50-81)80(85-71-36-20-16-32-62(71)63-33-17-21-37-72(63)85)78(51)83-75-44-40-58(54-26-10-4-11-27-54)48-66(75)67-49-59(41-45-76(67)83)55-28-12-5-13-29-55/h2-12,14-28,30-49H,1H3.

What are the key properties of 2,6-di(carbazol-9-yl)-3-(3-cyclohexa-1,3-dien-5-yn-1-yl-6-phenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-methylbenzonitrile?

2,6-di(carbazol-9-yl)-3-(3-cyclohexa-1,3-dien-5-yn-1-yl-6-phenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-methylbenzonitrile has a molecular weight of 1080.31 g/mol, XLogP of 20.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-di(carbazol-9-yl)-3-(3-cyclohexa-1,3-dien-5-yn-1-yl-6-phenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-methylbenzonitrile is sourced from PubChem (CID 170003074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).