9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-diphenylcarbazole

C61H40N6 — CID 137414844

About 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-diphenylcarbazole

9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-diphenylcarbazole (PubChem CID 137414844) has the molecular formula C61H40N6 and a molecular weight of 857.03 g/mol. Its IUPAC name is 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-diphenylcarbazole.

Molecular Properties

• Compound Name: 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-diphenylcarbazole
• PubChem CID: 137414844
• Molecular Formula: C61H40N6
• Molecular Weight: 857.03 g/mol
• Exact Mass: 856.33
• IUPAC Name: 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-diphenylcarbazole
• SMILES: c1ccc(-c2ccc3c4ccc(-c5ccccc5)cc4n(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)cc1
• InChI: InChI=1S/C61H40N6/c1-7-19-41(20-8-1)47-31-34-50-51-35-32-48(42-21-9-2-10-22-42)39-57(51)67(56(50)38-47)55-36-33-49(60-62-53(43-23-11-3-12-24-43)40-54(63-60)44-25-13-4-14-26-44)37-52(55)61-65-58(45-27-15-5-16-28-45)64-59(66-61)46-29-17-6-18-30-46/h1-40H
• InChIKey: FRWRMCZIPQMNBQ-UHFFFAOYSA-N
• XLogP: 15.09
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.03
LogP ≤ 5	15.09
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]-2,7-diphenylcarbazole?

The IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-diphenylcarbazole (CID 137414844) is 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-diphenylcarbazole.

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

The canonical SMILES for 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-diphenylcarbazole is c1ccc(-c2ccc3c4ccc(-c5ccccc5)cc4n(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)cc1.

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

The InChIKey is FRWRMCZIPQMNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40N6/c1-7-19-41(20-8-1)47-31-34-50-51-35-32-48(42-21-9-2-10-22-42)39-57(51)67(56(50)38-47)55-36-33-49(60-62-53(43-23-11-3-12-24-43)40-54(63-60)44-25-13-4-14-26-44)37-52(55)61-65-58(45-27-15-5-16-28-45)64-59(66-61)46-29-17-6-18-30-46/h1-40H.

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

9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-diphenylcarbazole has a molecular weight of 857.03 g/mol, XLogP of 15.09, 9 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]-2,7-diphenylcarbazole is sourced from PubChem (CID 137414844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).