9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole

C58H50N6 — CID 158665720

About 9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole

9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole (PubChem CID 158665720) has the molecular formula C58H50N6 and a molecular weight of 831.08 g/mol. Its IUPAC name is 9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole.

Molecular Properties

• Compound Name: 9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole
• PubChem CID: 158665720
• Molecular Formula: C58H50N6
• Molecular Weight: 831.08 g/mol
• Exact Mass: 830.41
• IUPAC Name: 9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole
• SMILES: Cc1cc(-n2c3c(C)c(C)c(C)c(C)c3c3c(C)c(C)c(C)c(C)c32)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C58H50N6/c1-33-30-50(64-53-40(8)36(4)34(2)38(6)51(53)52-39(7)35(3)37(5)41(9)54(52)64)47(58-59-48(42-22-14-10-15-23-42)32-49(60-58)43-24-16-11-17-25-43)31-46(33)57-62-55(44-26-18-12-19-27-44)61-56(63-57)45-28-20-13-21-29-45/h10-32H,1-9H3
• InChIKey: DHZZAMCKLFSVFP-UHFFFAOYSA-N
• XLogP: 14.54
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.08
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole?

The IUPAC name of 9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole (CID 158665720) is 9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole.

What is the SMILES notation for 9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole?

The canonical SMILES for 9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole is Cc1cc(-n2c3c(C)c(C)c(C)c(C)c3c3c(C)c(C)c(C)c(C)c32)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole?

The InChIKey is DHZZAMCKLFSVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50N6/c1-33-30-50(64-53-40(8)36(4)34(2)38(6)51(53)52-39(7)35(3)37(5)41(9)54(52)64)47(58-59-48(42-22-14-10-15-23-42)32-49(60-58)43-24-16-11-17-25-43)31-46(33)57-62-55(44-26-18-12-19-27-44)61-56(63-57)45-28-20-13-21-29-45/h10-32H,1-9H3.

What are the key properties of 9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole?

9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole has a molecular weight of 831.08 g/mol, XLogP of 14.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-1,2,3,4,5,6,7,8-octamethylcarbazole is sourced from PubChem (CID 158665720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).