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

C63H40N4O — CID 153459569

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

11-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole (PubChem CID 153459569) has the molecular formula C63H40N4O and a molecular weight of 869.04 g/mol. Its IUPAC name is 11-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 11-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 153459569
• Molecular Formula: C63H40N4O
• Molecular Weight: 869.04 g/mol
• Exact Mass: 868.32
• IUPAC Name: 11-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)ccc3-c3cccc4c3oc3c4ccc4c3c3ccccc3n4-c3ccccc3)n2)cc1
• InChI: InChI=1S/C63H40N4O/c1-6-19-41(20-7-1)48-35-33-45(39-54(48)42-21-8-2-9-22-42)46-34-36-49(55(40-46)63-65-61(43-23-10-3-11-24-43)64-62(66-63)44-25-12-4-13-26-44)50-30-18-31-51-52-37-38-57-58(60(52)68-59(50)51)53-29-16-17-32-56(53)67(57)47-27-14-5-15-28-47/h1-40H
• InChIKey: XHGHJCNBKUKORT-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 11-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 11-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole (CID 153459569) is 11-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole.

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

The canonical SMILES for 11-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)ccc3-c3cccc4c3oc3c4ccc4c3c3ccccc3n4-c3ccccc3)n2)cc1.

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

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

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

11-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]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 11-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 153459569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).