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

C66H41N9 — CID 138555506

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

3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 138555506) has the molecular formula C66H41N9 and a molecular weight of 960.12 g/mol. Its IUPAC name is 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
• PubChem CID: 138555506
• Molecular Formula: C66H41N9
• Molecular Weight: 960.12 g/mol
• Exact Mass: 959.35
• IUPAC Name: 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
• SMILES: N#Cc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C66H41N9/c67-42-43-37-53(57-40-55(44-21-7-1-8-22-44)68-62(70-57)46-25-11-3-12-26-46)61(54(38-43)58-41-56(45-23-9-2-10-24-45)69-63(71-58)47-27-13-4-14-28-47)75-59-34-20-19-33-51(59)52-36-35-50(39-60(52)75)66-73-64(48-29-15-5-16-30-48)72-65(74-66)49-31-17-6-18-32-49/h1-41H
• InChIKey: UUXGTEFQUWSWAJ-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 118.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.12
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (CID 138555506) is 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is N#Cc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

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

The InChIKey is UUXGTEFQUWSWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41N9/c67-42-43-37-53(57-40-55(44-21-7-1-8-22-44)68-62(70-57)46-25-11-3-12-26-46)61(54(38-43)58-41-56(45-23-9-2-10-24-45)69-63(71-58)47-27-13-4-14-28-47)75-59-34-20-19-33-51(59)52-36-35-50(39-60(52)75)66-73-64(48-29-15-5-16-30-48)72-65(74-66)49-31-17-6-18-32-49/h1-41H.

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

3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 960.12 g/mol, XLogP of 15.42, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138555506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).