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

C57H39N11 — CID 155217683

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

2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile (PubChem CID 155217683) has the molecular formula C57H39N11 and a molecular weight of 878.02 g/mol. Its IUPAC name is 2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
• PubChem CID: 155217683
• Molecular Formula: C57H39N11
• Molecular Weight: 878.02 g/mol
• Exact Mass: 877.34
• IUPAC Name: 2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
• SMILES: Cc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)c2C#N)n1
• InChI: InChI=1S/C57H39N11/c1-33-59-34(2)62-55(61-33)39-23-25-51-44(27-39)42-19-11-13-21-49(42)67(51)53-29-41(57-65-47(37-15-7-5-8-16-37)31-48(66-57)38-17-9-6-10-18-38)30-54(46(53)32-58)68-50-22-14-12-20-43(50)45-28-40(24-26-52(45)68)56-63-35(3)60-36(4)64-56/h5-31H,1-4H3
• InChIKey: UVURFUVGSPSQEB-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 136.77 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.02
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile (CID 155217683) is 2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

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

The canonical SMILES for 2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile is Cc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)c2C#N)n1.

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

The InChIKey is UVURFUVGSPSQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N11/c1-33-59-34(2)62-55(61-33)39-23-25-51-44(27-39)42-19-11-13-21-49(42)67(51)53-29-41(57-65-47(37-15-7-5-8-16-37)31-48(66-57)38-17-9-6-10-18-38)30-54(46(53)32-58)68-50-22-14-12-20-43(50)45-28-40(24-26-52(45)68)56-63-35(3)60-36(4)64-56/h5-31H,1-4H3.

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

2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile has a molecular weight of 878.02 g/mol, XLogP of 12.48, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 155217683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).