3-N-dibenzofuran-4-yl-10-N,10-N-diphenyl-3-N-(4-phenylphenyl)phenanthrene-3,10-diamine

C50H34N2O — CID 170283931

About 3-N-dibenzofuran-4-yl-10-N,10-N-diphenyl-3-N-(4-phenylphenyl)phenanthrene-3,10-diamine

3-N-dibenzofuran-4-yl-10-N,10-N-diphenyl-3-N-(4-phenylphenyl)phenanthrene-3,10-diamine (PubChem CID 170283931) has the molecular formula C50H34N2O and a molecular weight of 678.84 g/mol. Its IUPAC name is 3-N-dibenzofuran-4-yl-10-N,10-N-diphenyl-3-N-(4-phenylphenyl)phenanthrene-3,10-diamine.

Molecular Properties

• Compound Name: 3-N-dibenzofuran-4-yl-10-N,10-N-diphenyl-3-N-(4-phenylphenyl)phenanthrene-3,10-diamine
• PubChem CID: 170283931
• Molecular Formula: C50H34N2O
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.27
• IUPAC Name: 3-N-dibenzofuran-4-yl-10-N,10-N-diphenyl-3-N-(4-phenylphenyl)phenanthrene-3,10-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccc4c(N(c5ccccc5)c5ccccc5)cc5ccccc5c4c3)c3cccc4c3oc3ccccc34)cc2)cc1
• InChI: InChI=1S/C50H34N2O/c1-4-15-35(16-5-1)36-27-29-40(30-28-36)52(47-25-14-24-45-44-23-12-13-26-49(44)53-50(45)47)41-31-32-43-46(34-41)42-22-11-10-17-37(42)33-48(43)51(38-18-6-2-7-19-38)39-20-8-3-9-21-39/h1-34H
• InChIKey: BSDDRGMUAUGTOY-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	14.50
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-4-yl-10-N,10-N-diphenyl-3-N-(4-phenylphenyl)phenanthrene-3,10-diamine?

The IUPAC name of 3-N-dibenzofuran-4-yl-10-N,10-N-diphenyl-3-N-(4-phenylphenyl)phenanthrene-3,10-diamine (CID 170283931) is 3-N-dibenzofuran-4-yl-10-N,10-N-diphenyl-3-N-(4-phenylphenyl)phenanthrene-3,10-diamine.

What is the SMILES notation for 3-N-dibenzofuran-4-yl-10-N,10-N-diphenyl-3-N-(4-phenylphenyl)phenanthrene-3,10-diamine?

The canonical SMILES for 3-N-dibenzofuran-4-yl-10-N,10-N-diphenyl-3-N-(4-phenylphenyl)phenanthrene-3,10-diamine is c1ccc(-c2ccc(N(c3ccc4c(N(c5ccccc5)c5ccccc5)cc5ccccc5c4c3)c3cccc4c3oc3ccccc34)cc2)cc1.

What is the InChIKey of 3-N-dibenzofuran-4-yl-10-N,10-N-diphenyl-3-N-(4-phenylphenyl)phenanthrene-3,10-diamine?

The InChIKey is BSDDRGMUAUGTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2O/c1-4-15-35(16-5-1)36-27-29-40(30-28-36)52(47-25-14-24-45-44-23-12-13-26-49(44)53-50(45)47)41-31-32-43-46(34-41)42-22-11-10-17-37(42)33-48(43)51(38-18-6-2-7-19-38)39-20-8-3-9-21-39/h1-34H.

What are the key properties of 3-N-dibenzofuran-4-yl-10-N,10-N-diphenyl-3-N-(4-phenylphenyl)phenanthrene-3,10-diamine?

3-N-dibenzofuran-4-yl-10-N,10-N-diphenyl-3-N-(4-phenylphenyl)phenanthrene-3,10-diamine has a molecular weight of 678.84 g/mol, XLogP of 14.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-dibenzofuran-4-yl-10-N,10-N-diphenyl-3-N-(4-phenylphenyl)phenanthrene-3,10-diamine is sourced from PubChem (CID 170283931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).