3-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-b]carbazole

C63H40N4O — CID 153459949

About 3-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-b]carbazole

3-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-b]carbazole (PubChem CID 153459949) has the molecular formula C63H40N4O and a molecular weight of 869.04 g/mol. Its IUPAC name is 3-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-b]carbazole.

Molecular Properties

• Compound Name: 3-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-b]carbazole
• PubChem CID: 153459949
• Molecular Formula: C63H40N4O
• Molecular Weight: 869.04 g/mol
• Exact Mass: 868.32
• IUPAC Name: 3-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-b]carbazole
• SMILES: c1ccc(-c2ccc(-c3ccccc3)c(-c3ccc(-c4ccc5c(c4)oc4cc6c7ccccc7n(-c7ccccc7)c6cc45)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1
• InChI: InChI=1S/C63H40N4O/c1-6-18-41(19-7-1)45-30-33-49(42-20-8-2-9-21-42)53(36-45)46-31-34-50(56(37-46)63-65-61(43-22-10-3-11-23-43)64-62(66-63)44-24-12-4-13-25-44)47-32-35-52-55-39-58-54(40-60(55)68-59(52)38-47)51-28-16-17-29-57(51)67(58)48-26-14-5-15-27-48/h1-40H
• InChIKey: CTFMWDUKYBGSAZ-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.04
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-b]carbazole?

The IUPAC name of 3-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-b]carbazole (CID 153459949) is 3-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-b]carbazole.

What is the SMILES notation for 3-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-b]carbazole?

The canonical SMILES for 3-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-b]carbazole is c1ccc(-c2ccc(-c3ccccc3)c(-c3ccc(-c4ccc5c(c4)oc4cc6c7ccccc7n(-c7ccccc7)c6cc45)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1.

What is the InChIKey of 3-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-b]carbazole?

The InChIKey is CTFMWDUKYBGSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N4O/c1-6-18-41(19-7-1)45-30-33-49(42-20-8-2-9-21-42)53(36-45)46-31-34-50(56(37-46)63-65-61(43-22-10-3-11-23-43)64-62(66-63)44-24-12-4-13-25-44)47-32-35-52-55-39-58-54(40-60(55)68-59(52)38-47)51-28-16-17-29-57(51)67(58)48-26-14-5-15-27-48/h1-40H.

What are the key properties of 3-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-b]carbazole?

3-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-b]carbazole has a molecular weight of 869.04 g/mol, XLogP of 16.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 153459949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).