N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

C54H33NOS — CID 171739547

About N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171739547) has the molecular formula C54H33NOS and a molecular weight of 743.93 g/mol. Its IUPAC name is N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

• Compound Name: N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• PubChem CID: 171739547
• Molecular Formula: C54H33NOS
• Molecular Weight: 743.93 g/mol
• Exact Mass: 743.23
• IUPAC Name: N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• SMILES: c1ccc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc3oc4c5ccccc5ccc4c23)c(-c2ccc3sc4ccccc4c3c2)c1
• InChI: InChI=1S/C54H33NOS/c1-4-16-41-34(12-1)26-30-45-53-49(21-11-22-50(53)56-54(41)45)55(48-20-9-7-15-40(48)37-27-31-52-47(33-37)44-19-8-10-23-51(44)57-52)38-28-24-35(25-29-38)46-32-36-13-2-3-14-39(36)42-17-5-6-18-43(42)46/h1-33H
• InChIKey: AGRKCTXPTVYMMV-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.93
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The IUPAC name of N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 171739547) is N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

What is the SMILES notation for N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The canonical SMILES for N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is c1ccc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc3oc4c5ccccc5ccc4c23)c(-c2ccc3sc4ccccc4c3c2)c1.

What is the InChIKey of N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The InChIKey is AGRKCTXPTVYMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NOS/c1-4-16-41-34(12-1)26-30-45-53-49(21-11-22-50(53)56-54(41)45)55(48-20-9-7-15-40(48)37-27-31-52-47(33-37)44-19-8-10-23-51(44)57-52)38-28-24-35(25-29-38)46-32-36-13-2-3-14-39(36)42-17-5-6-18-43(42)46/h1-33H.

What are the key properties of N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 743.93 g/mol, XLogP of 16.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171739547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).