3-N-dibenzofuran-2-yl-10-N-naphthalen-1-yl-10-N-(4-naphthalen-1-ylphenyl)-3-N-phenylphenanthrene-3,10-diamine

C58H38N2O — CID 170283773

About 3-N-dibenzofuran-2-yl-10-N-naphthalen-1-yl-10-N-(4-naphthalen-1-ylphenyl)-3-N-phenylphenanthrene-3,10-diamine

3-N-dibenzofuran-2-yl-10-N-naphthalen-1-yl-10-N-(4-naphthalen-1-ylphenyl)-3-N-phenylphenanthrene-3,10-diamine (PubChem CID 170283773) has the molecular formula C58H38N2O and a molecular weight of 778.96 g/mol. Its IUPAC name is 3-N-dibenzofuran-2-yl-10-N-naphthalen-1-yl-10-N-(4-naphthalen-1-ylphenyl)-3-N-phenylphenanthrene-3,10-diamine.

Molecular Properties

• Compound Name: 3-N-dibenzofuran-2-yl-10-N-naphthalen-1-yl-10-N-(4-naphthalen-1-ylphenyl)-3-N-phenylphenanthrene-3,10-diamine
• PubChem CID: 170283773
• Molecular Formula: C58H38N2O
• Molecular Weight: 778.96 g/mol
• Exact Mass: 778.30
• IUPAC Name: 3-N-dibenzofuran-2-yl-10-N-naphthalen-1-yl-10-N-(4-naphthalen-1-ylphenyl)-3-N-phenylphenanthrene-3,10-diamine
• SMILES: c1ccc(N(c2ccc3oc4ccccc4c3c2)c2ccc3c(N(c4ccc(-c5cccc6ccccc56)cc4)c4cccc5ccccc45)cc4ccccc4c3c2)cc1
• InChI: InChI=1S/C58H38N2O/c1-2-19-43(20-3-1)59(46-33-35-58-54(38-46)52-24-10-11-27-57(52)61-58)45-32-34-51-53(37-45)49-22-8-6-16-42(49)36-56(51)60(55-26-13-18-40-15-5-9-23-50(40)55)44-30-28-41(29-31-44)48-25-12-17-39-14-4-7-21-47(39)48/h1-38H
• InChIKey: BPTWCRHPPCABQH-UHFFFAOYSA-N
• XLogP: 16.81
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.96
LogP ≤ 5	16.81
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 3-N-dibenzofuran-2-yl-10-N-naphthalen-1-yl-10-N-(4-naphthalen-1-ylphenyl)-3-N-phenylphenanthrene-3,10-diamine?

The IUPAC name of 3-N-dibenzofuran-2-yl-10-N-naphthalen-1-yl-10-N-(4-naphthalen-1-ylphenyl)-3-N-phenylphenanthrene-3,10-diamine (CID 170283773) is 3-N-dibenzofuran-2-yl-10-N-naphthalen-1-yl-10-N-(4-naphthalen-1-ylphenyl)-3-N-phenylphenanthrene-3,10-diamine.

What is the SMILES notation for 3-N-dibenzofuran-2-yl-10-N-naphthalen-1-yl-10-N-(4-naphthalen-1-ylphenyl)-3-N-phenylphenanthrene-3,10-diamine?

The canonical SMILES for 3-N-dibenzofuran-2-yl-10-N-naphthalen-1-yl-10-N-(4-naphthalen-1-ylphenyl)-3-N-phenylphenanthrene-3,10-diamine is c1ccc(N(c2ccc3oc4ccccc4c3c2)c2ccc3c(N(c4ccc(-c5cccc6ccccc56)cc4)c4cccc5ccccc45)cc4ccccc4c3c2)cc1.

What is the InChIKey of 3-N-dibenzofuran-2-yl-10-N-naphthalen-1-yl-10-N-(4-naphthalen-1-ylphenyl)-3-N-phenylphenanthrene-3,10-diamine?

The InChIKey is BPTWCRHPPCABQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2O/c1-2-19-43(20-3-1)59(46-33-35-58-54(38-46)52-24-10-11-27-57(52)61-58)45-32-34-51-53(37-45)49-22-8-6-16-42(49)36-56(51)60(55-26-13-18-40-15-5-9-23-50(40)55)44-30-28-41(29-31-44)48-25-12-17-39-14-4-7-21-47(39)48/h1-38H.

What are the key properties of 3-N-dibenzofuran-2-yl-10-N-naphthalen-1-yl-10-N-(4-naphthalen-1-ylphenyl)-3-N-phenylphenanthrene-3,10-diamine?

3-N-dibenzofuran-2-yl-10-N-naphthalen-1-yl-10-N-(4-naphthalen-1-ylphenyl)-3-N-phenylphenanthrene-3,10-diamine has a molecular weight of 778.96 g/mol, XLogP of 16.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-dibenzofuran-2-yl-10-N-naphthalen-1-yl-10-N-(4-naphthalen-1-ylphenyl)-3-N-phenylphenanthrene-3,10-diamine is sourced from PubChem (CID 170283773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).