2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile

C58H35F3N6 — CID 156511664

About 2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile

2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile (PubChem CID 156511664) has the molecular formula C58H35F3N6 and a molecular weight of 872.95 g/mol. Its IUPAC name is 2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
• PubChem CID: 156511664
• Molecular Formula: C58H35F3N6
• Molecular Weight: 872.95 g/mol
• Exact Mass: 872.29
• IUPAC Name: 2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc2c3ccccc3n(-c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc(C(F)(F)F)cc3-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2c1
• InChI: InChI=1S/C58H35F3N6/c59-58(60,61)43-32-47(52-35-51(39-21-9-3-10-22-39)63-56(66-52)40-23-11-4-12-24-40)55(48(33-43)57-64-49(37-17-5-1-6-18-37)34-50(65-57)38-19-7-2-8-20-38)67-53-28-16-15-27-45(53)46-30-29-41(31-54(46)67)44-26-14-13-25-42(44)36-62/h1-35H
• InChIKey: OGHQQVJLTQHOAU-UHFFFAOYSA-N
• XLogP: 14.92
• TPSA: 80.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.95
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile?

The IUPAC name of 2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile (CID 156511664) is 2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile.

What is the SMILES notation for 2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile?

The canonical SMILES for 2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile is N#Cc1ccccc1-c1ccc2c3ccccc3n(-c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc(C(F)(F)F)cc3-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2c1.

What is the InChIKey of 2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile?

The InChIKey is OGHQQVJLTQHOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35F3N6/c59-58(60,61)43-32-47(52-35-51(39-21-9-3-10-22-39)63-56(66-52)40-23-11-4-12-24-40)55(48(33-43)57-64-49(37-17-5-1-6-18-37)34-50(65-57)38-19-7-2-8-20-38)67-53-28-16-15-27-45(53)46-30-29-41(31-54(46)67)44-26-14-13-25-42(44)36-62/h1-35H.

What are the key properties of 2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile?

2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile has a molecular weight of 872.95 g/mol, XLogP of 14.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile is sourced from PubChem (CID 156511664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).