2-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole

C₆₂H₃₉N₅O — CID 153024627

About 2-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole

2-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole (PubChem CID 153024627) has the molecular formula C₆₂H₃₉N₅O and a molecular weight of 870.03 g/mol. Its IUPAC name is 2-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

• Compound Name: 2-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
• PubChem CID: 153024627
• Molecular Formula: C₆₂H₃₉N₅O
• Molecular Weight: 870.03 g/mol
• Exact Mass: 869.32
• IUPAC Name: 2-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
• SMILES: c1ccc(-c2ccc(-c3ccccc3)c(-c3cnc(-c4ccc5oc6cc7c(cc6c5c4)c4ccccc4n7-c4ccccc4)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1
• InChI: InChI=1S/C62H39N5O/c1-6-18-40(19-7-1)44-30-32-48(41-20-8-2-9-21-41)50(34-44)46-36-54(62-65-60(42-22-10-3-11-23-42)64-61(66-62)43-24-12-4-13-25-43)59(63-39-46)45-31-33-57-52(35-45)53-37-51-49-28-16-17-29-55(49)67(47-26-14-5-15-27-47)56(51)38-58(53)68-57/h1-39H
• InChIKey: VCPMLIXFZOKDRV-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 2-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole?

The IUPAC name of 2-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole (CID 153024627) is 2-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole.

What is the SMILES notation for 2-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole?

The canonical SMILES for 2-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole is c1ccc(-c2ccc(-c3ccccc3)c(-c3cnc(-c4ccc5oc6cc7c(cc6c5c4)c4ccccc4n7-c4ccccc4)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1.

What is the InChIKey of 2-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole?

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

What are the key properties of 2-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole?

2-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzofuro[2,3-b]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 2-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 153024627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153024627 — identifiers, structure, computed properties (public domain)

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