10-[3-[naphtho[1,2-b][1]benzofuran-8-yl-(2-phenylphenyl)methyl]-5-phenylphenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole

C62H39NO2 — CID 176877833

About 10-[3-[naphtho[1,2-b][1]benzofuran-8-yl-(2-phenylphenyl)methyl]-5-phenylphenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole

10-[3-[naphtho[1,2-b][1]benzofuran-8-yl-(2-phenylphenyl)methyl]-5-phenylphenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole (PubChem CID 176877833) has the molecular formula C62H39NO2 and a molecular weight of 830.00 g/mol. Its IUPAC name is 10-[3-[naphtho[1,2-b][1]benzofuran-8-yl-(2-phenylphenyl)methyl]-5-phenylphenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole.

Molecular Properties

• Compound Name: 10-[3-[naphtho[1,2-b][1]benzofuran-8-yl-(2-phenylphenyl)methyl]-5-phenylphenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole
• PubChem CID: 176877833
• Molecular Formula: C62H39NO2
• Molecular Weight: 830.00 g/mol
• Exact Mass: 829.30
• IUPAC Name: 10-[3-[naphtho[1,2-b][1]benzofuran-8-yl-(2-phenylphenyl)methyl]-5-phenylphenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole
• SMILES: c1ccc(-c2cc(-c3ccc4ccc5ccc6nc(-c7ccccc7)oc6c5c4c3)cc(C(c3ccc4oc5c6ccccc6ccc5c4c3)c3ccccc3-c3ccccc3)c2)cc1
• InChI: InChI=1S/C62H39NO2/c1-4-14-39(15-5-1)47-34-48(45-27-25-42-24-26-43-29-32-56-61(59(43)54(42)37-45)65-62(63-56)44-19-8-3-9-20-44)36-49(35-47)58(52-23-13-12-21-50(52)40-16-6-2-7-17-40)46-30-33-57-55(38-46)53-31-28-41-18-10-11-22-51(41)60(53)64-57/h1-38,58H
• InChIKey: VZLSBGNQJWLLLM-UHFFFAOYSA-N
• XLogP: 17.03
• TPSA: 39.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.00
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[3-[naphtho[1,2-b][1]benzofuran-8-yl-(2-phenylphenyl)methyl]-5-phenylphenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole?

The IUPAC name of 10-[3-[naphtho[1,2-b][1]benzofuran-8-yl-(2-phenylphenyl)methyl]-5-phenylphenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole (CID 176877833) is 10-[3-[naphtho[1,2-b][1]benzofuran-8-yl-(2-phenylphenyl)methyl]-5-phenylphenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole.

What is the SMILES notation for 10-[3-[naphtho[1,2-b][1]benzofuran-8-yl-(2-phenylphenyl)methyl]-5-phenylphenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole?

The canonical SMILES for 10-[3-[naphtho[1,2-b][1]benzofuran-8-yl-(2-phenylphenyl)methyl]-5-phenylphenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole is c1ccc(-c2cc(-c3ccc4ccc5ccc6nc(-c7ccccc7)oc6c5c4c3)cc(C(c3ccc4oc5c6ccccc6ccc5c4c3)c3ccccc3-c3ccccc3)c2)cc1.

What is the InChIKey of 10-[3-[naphtho[1,2-b][1]benzofuran-8-yl-(2-phenylphenyl)methyl]-5-phenylphenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole?

The InChIKey is VZLSBGNQJWLLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39NO2/c1-4-14-39(15-5-1)47-34-48(45-27-25-42-24-26-43-29-32-56-61(59(43)54(42)37-45)65-62(63-56)44-19-8-3-9-20-44)36-49(35-47)58(52-23-13-12-21-50(52)40-16-6-2-7-17-40)46-30-33-57-55(38-46)53-31-28-41-18-10-11-22-51(41)60(53)64-57/h1-38,58H.

What are the key properties of 10-[3-[naphtho[1,2-b][1]benzofuran-8-yl-(2-phenylphenyl)methyl]-5-phenylphenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole?

10-[3-[naphtho[1,2-b][1]benzofuran-8-yl-(2-phenylphenyl)methyl]-5-phenylphenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole has a molecular weight of 830.00 g/mol, XLogP of 17.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[naphtho[1,2-b][1]benzofuran-8-yl-(2-phenylphenyl)methyl]-5-phenylphenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole is sourced from PubChem (CID 176877833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).