2,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

C78H60N6 — CID 138729257

About 2,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

2,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 138729257) has the molecular formula C78H60N6 and a molecular weight of 1081.38 g/mol. Its IUPAC name is 2,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• PubChem CID: 138729257
• Molecular Formula: C78H60N6
• Molecular Weight: 1081.38 g/mol
• Exact Mass: 1080.49
• IUPAC Name: 2,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• SMILES: Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4C)ccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-n3c4ccc(-c5ccc(C)cc5C)cc4c4cc(-c5ccc(C)cc5C)ccc43)cc2C#N)c(C)c1
• InChI: InChI=1S/C78H60N6/c1-46-19-27-61(50(5)35-46)56-23-31-70-65(39-56)66-40-57(62-28-20-47(2)36-51(62)6)24-32-71(66)83(70)74-44-69(78-81-76(54-15-11-9-12-16-54)80-77(82-78)55-17-13-10-14-18-55)75(43-60(74)45-79)84-72-33-25-58(63-29-21-48(3)37-52(63)7)41-67(72)68-42-59(26-34-73(68)84)64-30-22-49(4)38-53(64)8/h9-44H,1-8H3
• InChIKey: IQKHRQYIRMYFJK-UHFFFAOYSA-N
• XLogP: 20.07
• TPSA: 72.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.38
LogP ≤ 5	20.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The IUPAC name of 2,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 138729257) is 2,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

What is the SMILES notation for 2,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The canonical SMILES for 2,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4C)ccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-n3c4ccc(-c5ccc(C)cc5C)cc4c4cc(-c5ccc(C)cc5C)ccc43)cc2C#N)c(C)c1.

What is the InChIKey of 2,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The InChIKey is IQKHRQYIRMYFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H60N6/c1-46-19-27-61(50(5)35-46)56-23-31-70-65(39-56)66-40-57(62-28-20-47(2)36-51(62)6)24-32-71(66)83(70)74-44-69(78-81-76(54-15-11-9-12-16-54)80-77(82-78)55-17-13-10-14-18-55)75(43-60(74)45-79)84-72-33-25-58(63-29-21-48(3)37-52(63)7)41-67(72)68-42-59(26-34-73(68)84)64-30-22-49(4)38-53(64)8/h9-44H,1-8H3.

What are the key properties of 2,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

2,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 1081.38 g/mol, XLogP of 20.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 138729257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).