9-[4-[(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]phenyl]naphtho[2,1-b][1]benzofuran

C63H40O2 — CID 59137038

About 9-[4-[(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]phenyl]naphtho[2,1-b][1]benzofuran

9-[4-[(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]phenyl]naphtho[2,1-b][1]benzofuran (PubChem CID 59137038) has the molecular formula C63H40O2 and a molecular weight of 829.01 g/mol. Its IUPAC name is 9-[4-[(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]phenyl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 9-[4-[(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]phenyl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 59137038
• Molecular Formula: C63H40O2
• Molecular Weight: 829.01 g/mol
• Exact Mass: 828.30
• IUPAC Name: 9-[4-[(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]phenyl]naphtho[2,1-b][1]benzofuran
• SMILES: c1ccc(-c2cccc(-c3ccc(C(c4ccc(-c5ccc6c(c5)oc5ccc7ccccc7c56)cc4)c4ccc(-c5ccc6c(c5)oc5ccc7ccccc7c56)cc4)cc3)c2)cc1
• InChI: InChI=1S/C63H40O2/c1-2-9-40(10-3-1)49-13-8-14-50(37-49)41-17-23-46(24-18-41)61(47-25-19-42(20-26-47)51-29-33-55-59(38-51)64-57-35-31-44-11-4-6-15-53(44)62(55)57)48-27-21-43(22-28-48)52-30-34-56-60(39-52)65-58-36-32-45-12-5-7-16-54(45)63(56)58/h1-39,61H
• InChIKey: POXMORSELOUJPQ-UHFFFAOYSA-N
• XLogP: 17.64
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.01
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]phenyl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 9-[4-[(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]phenyl]naphtho[2,1-b][1]benzofuran (CID 59137038) is 9-[4-[(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]phenyl]naphtho[2,1-b][1]benzofuran.

What is the SMILES notation for 9-[4-[(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]phenyl]naphtho[2,1-b][1]benzofuran?

The canonical SMILES for 9-[4-[(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]phenyl]naphtho[2,1-b][1]benzofuran is c1ccc(-c2cccc(-c3ccc(C(c4ccc(-c5ccc6c(c5)oc5ccc7ccccc7c56)cc4)c4ccc(-c5ccc6c(c5)oc5ccc7ccccc7c56)cc4)cc3)c2)cc1.

What is the InChIKey of 9-[4-[(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]phenyl]naphtho[2,1-b][1]benzofuran?

The InChIKey is POXMORSELOUJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40O2/c1-2-9-40(10-3-1)49-13-8-14-50(37-49)41-17-23-46(24-18-41)61(47-25-19-42(20-26-47)51-29-33-55-59(38-51)64-57-35-31-44-11-4-6-15-53(44)62(55)57)48-27-21-43(22-28-48)52-30-34-56-60(39-52)65-58-36-32-45-12-5-7-16-54(45)63(56)58/h1-39,61H.

What are the key properties of 9-[4-[(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]phenyl]naphtho[2,1-b][1]benzofuran?

9-[4-[(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]phenyl]naphtho[2,1-b][1]benzofuran has a molecular weight of 829.01 g/mol, XLogP of 17.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]phenyl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 59137038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).