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

C63H38N8 — CID 137421440

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

3-[6-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile (PubChem CID 137421440) has the molecular formula C63H38N8 and a molecular weight of 907.05 g/mol. Its IUPAC name is 3-[6-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
• PubChem CID: 137421440
• Molecular Formula: C63H38N8
• Molecular Weight: 907.05 g/mol
• Exact Mass: 906.32
• IUPAC Name: 3-[6-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C63H38N8/c64-39-41-15-13-25-47(33-41)49-27-30-57-52(35-49)53-36-50(48-26-14-16-42(34-48)40-65)28-31-58(53)71(57)59-32-29-51(62-66-55(43-17-5-1-6-18-43)38-56(67-62)44-19-7-2-8-20-44)37-54(59)63-69-60(45-21-9-3-10-22-45)68-61(70-63)46-23-11-4-12-24-46/h1-38H
• InChIKey: NXBWCXQWVCDAGE-UHFFFAOYSA-N
• XLogP: 14.84
• TPSA: 116.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.05
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[6-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile (CID 137421440) is 3-[6-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 3-[6-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

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

The InChIKey is NXBWCXQWVCDAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N8/c64-39-41-15-13-25-47(33-41)49-27-30-57-52(35-49)53-36-50(48-26-14-16-42(34-48)40-65)28-31-58(53)71(57)59-32-29-51(62-66-55(43-17-5-1-6-18-43)38-56(67-62)44-19-7-2-8-20-44)37-54(59)63-69-60(45-21-9-3-10-22-45)68-61(70-63)46-23-11-4-12-24-46/h1-38H.

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

3-[6-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile has a molecular weight of 907.05 g/mol, XLogP of 14.84, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 137421440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).