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

C60H42N6 — CID 156511407

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

3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 156511407) has the molecular formula C60H42N6 and a molecular weight of 847.04 g/mol. Its IUPAC name is 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 156511407
• Molecular Formula: C60H42N6
• Molecular Weight: 847.04 g/mol
• Exact Mass: 846.35
• IUPAC Name: 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(C#N)cc2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(C)c1
• InChI: InChI=1S/C60H42N6/c1-38-30-39(2)57(40(3)31-38)46-28-29-56-48(34-46)47-26-16-17-27-55(47)66(56)58-49(53-35-51(42-18-8-4-9-19-42)62-59(64-53)44-22-12-6-13-23-44)32-41(37-61)33-50(58)54-36-52(43-20-10-5-11-21-43)63-60(65-54)45-24-14-7-15-25-45/h4-36H,1-3H3
• InChIKey: ZQZYCCALKHIAPS-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 80.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.04
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile (CID 156511407) is 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile is Cc1cc(C)c(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(C#N)cc2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(C)c1.

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

The InChIKey is ZQZYCCALKHIAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N6/c1-38-30-39(2)57(40(3)31-38)46-28-29-56-48(34-46)47-26-16-17-27-55(47)66(56)58-49(53-35-51(42-18-8-4-9-19-42)62-59(64-53)44-22-12-6-13-23-44)32-41(37-61)33-50(58)54-36-52(43-20-10-5-11-21-43)63-60(65-54)45-24-14-7-15-25-45/h4-36H,1-3H3.

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

3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 847.04 g/mol, XLogP of 14.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 156511407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).