9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole

C58H42N6 — CID 137421098

About 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole

9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole (PubChem CID 137421098) has the molecular formula C58H42N6 and a molecular weight of 823.02 g/mol. Its IUPAC name is 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole
• PubChem CID: 137421098
• Molecular Formula: C58H42N6
• Molecular Weight: 823.02 g/mol
• Exact Mass: 822.35
• IUPAC Name: 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole
• SMILES: Cc1cc(C)c(-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c(C)c1
• InChI: InChI=1S/C58H42N6/c1-37-32-38(2)54(39(3)33-37)44-28-30-47-46-26-16-17-27-51(46)64(53(47)35-44)52-31-29-45(57-59-49(40-18-8-4-9-19-40)36-50(60-57)41-20-10-5-11-21-41)34-48(52)58-62-55(42-22-12-6-13-23-42)61-56(63-58)43-24-14-7-15-25-43/h4-36H,1-3H3
• InChIKey: XZKRWBCPXSIROS-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.02
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole (CID 137421098) is 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole.

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

The canonical SMILES for 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole is Cc1cc(C)c(-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c(C)c1.

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

The InChIKey is XZKRWBCPXSIROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N6/c1-37-32-38(2)54(39(3)33-37)44-28-30-47-46-26-16-17-27-51(46)64(53(47)35-44)52-31-29-45(57-59-49(40-18-8-4-9-19-40)36-50(60-57)41-20-10-5-11-21-41)34-48(52)58-62-55(42-22-12-6-13-23-42)61-56(63-58)43-24-14-7-15-25-43/h4-36H,1-3H3.

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

9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole has a molecular weight of 823.02 g/mol, XLogP of 14.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole is sourced from PubChem (CID 137421098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).