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

C55H36N6 — CID 163590019

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

9-[4-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 163590019) has the molecular formula C55H36N6 and a molecular weight of 780.94 g/mol. Its IUPAC name is 9-[4-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 163590019
• Molecular Formula: C55H36N6
• Molecular Weight: 780.94 g/mol
• Exact Mass: 780.30
• IUPAC Name: 9-[4-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: c1ccc(-c2cc(-c3cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)n5)cc4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C55H36N6/c1-4-15-38(16-5-1)48-36-49(57-52(56-48)39-17-6-2-7-18-39)44-22-14-21-43(35-44)37-27-29-41(30-28-37)54-58-53(40-19-8-3-9-20-40)59-55(60-54)42-31-33-45(34-32-42)61-50-25-12-10-23-46(50)47-24-11-13-26-51(47)61/h1-36H
• InChIKey: BUDQILAMGJPVSK-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.94
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-[4-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole (CID 163590019) is 9-[4-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole.

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

The canonical SMILES for 9-[4-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole is c1ccc(-c2cc(-c3cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)n5)cc4)c3)nc(-c3ccccc3)n2)cc1.

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

The InChIKey is BUDQILAMGJPVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N6/c1-4-15-38(16-5-1)48-36-49(57-52(56-48)39-17-6-2-7-18-39)44-22-14-21-43(35-44)37-27-29-41(30-28-37)54-58-53(40-19-8-3-9-20-40)59-55(60-54)42-31-33-45(34-32-42)61-50-25-12-10-23-46(50)47-24-11-13-26-51(47)61/h1-36H.

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

9-[4-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 780.94 g/mol, XLogP of 13.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 163590019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).