3-[5-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-4-phenyl-1,2,4-triazol-3-yl]-9-phenylcarbazole

C59H38N8 — CID 122594166

About 3-[5-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-4-phenyl-1,2,4-triazol-3-yl]-9-phenylcarbazole

3-[5-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-4-phenyl-1,2,4-triazol-3-yl]-9-phenylcarbazole (PubChem CID 122594166) has the molecular formula C59H38N8 and a molecular weight of 859.01 g/mol. Its IUPAC name is 3-[5-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-4-phenyl-1,2,4-triazol-3-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[5-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-4-phenyl-1,2,4-triazol-3-yl]-9-phenylcarbazole
• PubChem CID: 122594166
• Molecular Formula: C59H38N8
• Molecular Weight: 859.01 g/mol
• Exact Mass: 858.32
• IUPAC Name: 3-[5-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-4-phenyl-1,2,4-triazol-3-yl]-9-phenylcarbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c(-c6nnc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)n6-c6ccccc6)cccc54)c3)n2)cc1
• InChI: InChI=1S/C59H38N8/c1-5-19-39(20-6-1)55-60-56(40-21-7-2-8-22-40)62-57(61-55)41-23-17-28-45(37-41)66-51-33-16-14-30-47(51)54-48(31-18-34-53(54)66)59-64-63-58(67(59)44-26-11-4-12-27-44)42-35-36-52-49(38-42)46-29-13-15-32-50(46)65(52)43-24-9-3-10-25-43/h1-38H
• InChIKey: SFMQSWIOAUZSNL-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 79.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.01
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[5-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-4-phenyl-1,2,4-triazol-3-yl]-9-phenylcarbazole (CID 122594166) is 3-[5-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-4-phenyl-1,2,4-triazol-3-yl]-9-phenylcarbazole.

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

The canonical SMILES for 3-[5-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-4-phenyl-1,2,4-triazol-3-yl]-9-phenylcarbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c(-c6nnc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)n6-c6ccccc6)cccc54)c3)n2)cc1.

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

The InChIKey is SFMQSWIOAUZSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N8/c1-5-19-39(20-6-1)55-60-56(40-21-7-2-8-22-40)62-57(61-55)41-23-17-28-45(37-41)66-51-33-16-14-30-47(51)54-48(31-18-34-53(54)66)59-64-63-58(67(59)44-26-11-4-12-27-44)42-35-36-52-49(38-42)46-29-13-15-32-50(46)65(52)43-24-9-3-10-25-43/h1-38H.

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

3-[5-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-4-phenyl-1,2,4-triazol-3-yl]-9-phenylcarbazole has a molecular weight of 859.01 g/mol, XLogP of 13.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-4-phenyl-1,2,4-triazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 122594166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).