N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine

C₅₂H₃₃NOS — CID 171737260

About N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine

N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171737260) has the molecular formula C₅₂H₃₃NOS and a molecular weight of 719.91 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
• PubChem CID: 171737260
• Molecular Formula: C₅₂H₃₃NOS
• Molecular Weight: 719.91 g/mol
• Exact Mass: 719.23
• IUPAC Name: N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
• SMILES: c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4cccc5oc6c7ccccc7ccc6c45)cc3)cc2)cc1
• InChI: InChI=1S/C52H33NOS/c1-2-10-34(11-3-1)35-20-22-36(23-21-35)37-24-29-40(30-25-37)53(47-17-9-18-48-50(47)46-33-28-38-12-4-5-13-42(38)51(46)54-48)41-31-26-39(27-32-41)43-15-8-16-45-44-14-6-7-19-49(44)55-52(43)45/h1-33H
• InChIKey: MDXZNYSWFMMBER-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.91
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine?

The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine (CID 171737260) is N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine.

What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine?

The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4cccc5oc6c7ccccc7ccc6c45)cc3)cc2)cc1.

What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine?

The InChIKey is MDXZNYSWFMMBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NOS/c1-2-10-34(11-3-1)35-20-22-36(23-21-35)37-24-29-40(30-25-37)53(47-17-9-18-48-50(47)46-33-28-38-12-4-5-13-42(38)51(46)54-48)41-31-26-39(27-32-41)43-15-8-16-45-44-14-6-7-19-49(44)55-52(43)45/h1-33H.

What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine?

N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 719.91 g/mol, XLogP of 15.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171737260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171737260 — identifiers, structure, computed properties (public domain)

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