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

C82H68N6 — CID 138730540

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

2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 138730540) has the molecular formula C82H68N6 and a molecular weight of 1137.49 g/mol. Its IUPAC name is 2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• PubChem CID: 138730540
• Molecular Formula: C82H68N6
• Molecular Weight: 1137.49 g/mol
• Exact Mass: 1136.55
• IUPAC Name: 2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)ccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-n3c4ccc(-c5c(C)cc(C)cc5C)cc4c4cc(-c5c(C)cc(C)cc5C)ccc43)cc2C#N)c(C)c1
• InChI: InChI=1S/C82H68N6/c1-46-31-50(5)76(51(6)32-46)60-23-27-70-65(39-60)66-40-61(77-52(7)33-47(2)34-53(77)8)24-28-71(66)87(70)74-44-69(82-85-80(58-19-15-13-16-20-58)84-81(86-82)59-21-17-14-18-22-59)75(43-64(74)45-83)88-72-29-25-62(78-54(9)35-48(3)36-55(78)10)41-67(72)68-42-63(26-30-73(68)88)79-56(11)37-49(4)38-57(79)12/h13-44H,1-12H3
• InChIKey: YEOPMEMNJONJJN-UHFFFAOYSA-N
• XLogP: 21.31
• TPSA: 72.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.49
LogP ≤ 5	21.31
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(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The IUPAC name of 2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 138730540) is 2,5-bis[3,6-bis(2,4,6-trimethylphenyl)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(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The canonical SMILES for 2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)ccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-n3c4ccc(-c5c(C)cc(C)cc5C)cc4c4cc(-c5c(C)cc(C)cc5C)ccc43)cc2C#N)c(C)c1.

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

The InChIKey is YEOPMEMNJONJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H68N6/c1-46-31-50(5)76(51(6)32-46)60-23-27-70-65(39-60)66-40-61(77-52(7)33-47(2)34-53(77)8)24-28-71(66)87(70)74-44-69(82-85-80(58-19-15-13-16-20-58)84-81(86-82)59-21-17-14-18-22-59)75(43-64(74)45-83)88-72-29-25-62(78-54(9)35-48(3)36-55(78)10)41-67(72)68-42-63(26-30-73(68)88)79-56(11)37-49(4)38-57(79)12/h13-44H,1-12H3.

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

2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 1137.49 g/mol, XLogP of 21.31, 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(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 138730540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).