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

C62H39N5O — CID 153459923

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

1-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole (PubChem CID 153459923) has the molecular formula C62H39N5O and a molecular weight of 870.03 g/mol. Its IUPAC name is 1-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

• Compound Name: 1-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole
• PubChem CID: 153459923
• Molecular Formula: C62H39N5O
• Molecular Weight: 870.03 g/mol
• Exact Mass: 869.32
• IUPAC Name: 1-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)cnc3-c3cccc4oc5ccc6c7ccccc7n(-c7ccccc7)c6c5c34)n2)cc1
• InChI: InChI=1S/C62H39N5O/c1-6-19-40(20-7-1)47-34-33-44(37-51(47)41-21-8-2-9-22-41)45-38-52(62-65-60(42-23-10-3-11-24-42)64-61(66-62)43-25-12-4-13-26-43)58(63-39-45)50-30-18-32-54-56(50)57-55(68-54)36-35-49-48-29-16-17-31-53(48)67(59(49)57)46-27-14-5-15-28-46/h1-39H
• InChIKey: VRLQMANPZYGFAG-UHFFFAOYSA-N
• XLogP: 15.93
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.03
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole (CID 153459923) is 1-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole.

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

The canonical SMILES for 1-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)cnc3-c3cccc4oc5ccc6c7ccccc7n(-c7ccccc7)c6c5c34)n2)cc1.

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

The InChIKey is VRLQMANPZYGFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N5O/c1-6-19-40(20-7-1)47-34-33-44(37-51(47)41-21-8-2-9-22-41)45-38-52(62-65-60(42-23-10-3-11-24-42)64-61(66-62)43-25-12-4-13-26-43)58(63-39-45)50-30-18-32-54-56(50)57-55(68-54)36-35-49-48-29-16-17-31-53(48)67(59(49)57)46-27-14-5-15-28-46/h1-39H.

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

1-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole has a molecular weight of 870.03 g/mol, XLogP of 15.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 153459923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).