1-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole

C63H40N4O — CID 153459573

About 1-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole

1-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole (PubChem CID 153459573) has the molecular formula C63H40N4O and a molecular weight of 869.04 g/mol. Its IUPAC name is 1-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

• Compound Name: 1-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole
• PubChem CID: 153459573
• Molecular Formula: C63H40N4O
• Molecular Weight: 869.04 g/mol
• Exact Mass: 868.32
• IUPAC Name: 1-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole
• SMILES: c1ccc(-c2ccc(-c3ccccc3)c(-c3ccc(-c4cccc5oc6ccc7c8ccccc8n(-c8ccccc8)c7c6c45)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1
• InChI: InChI=1S/C63H40N4O/c1-6-19-41(20-7-1)45-33-35-48(42-21-8-2-9-22-42)53(39-45)46-34-36-49(54(40-46)63-65-61(43-23-10-3-11-24-43)64-62(66-63)44-25-12-4-13-26-44)51-30-18-32-56-58(51)59-57(68-56)38-37-52-50-29-16-17-31-55(50)67(60(52)59)47-27-14-5-15-28-47/h1-40H
• InChIKey: BEJITBXCVZOMCS-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 1-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole?

The IUPAC name of 1-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole (CID 153459573) is 1-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole.

What is the SMILES notation for 1-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole?

The canonical SMILES for 1-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole is c1ccc(-c2ccc(-c3ccccc3)c(-c3ccc(-c4cccc5oc6ccc7c8ccccc8n(-c8ccccc8)c7c6c45)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1.

What is the InChIKey of 1-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole?

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

What are the key properties of 1-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole?

1-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzofuro[3,2-a]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 1-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 153459573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).