1-N-dibenzofuran-2-yl-3-N-dibenzofuran-4-yl-5-phenanthren-9-yl-1-N,3-N-diphenylbenzene-1,3-diamine

C56H36N2O2 — CID 162770482

About 1-N-dibenzofuran-2-yl-3-N-dibenzofuran-4-yl-5-phenanthren-9-yl-1-N,3-N-diphenylbenzene-1,3-diamine

1-N-dibenzofuran-2-yl-3-N-dibenzofuran-4-yl-5-phenanthren-9-yl-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 162770482) has the molecular formula C56H36N2O2 and a molecular weight of 768.92 g/mol. Its IUPAC name is 1-N-dibenzofuran-2-yl-3-N-dibenzofuran-4-yl-5-phenanthren-9-yl-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-dibenzofuran-2-yl-3-N-dibenzofuran-4-yl-5-phenanthren-9-yl-1-N,3-N-diphenylbenzene-1,3-diamine
• PubChem CID: 162770482
• Molecular Formula: C56H36N2O2
• Molecular Weight: 768.92 g/mol
• Exact Mass: 768.28
• IUPAC Name: 1-N-dibenzofuran-2-yl-3-N-dibenzofuran-4-yl-5-phenanthren-9-yl-1-N,3-N-diphenylbenzene-1,3-diamine
• SMILES: c1ccc(N(c2cc(-c3cc4ccccc4c4ccccc34)cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)c2)c2ccc3oc4ccccc4c3c2)cc1
• InChI: InChI=1S/C56H36N2O2/c1-3-17-39(18-4-1)57(41-30-31-55-51(36-41)48-25-12-13-28-53(48)59-55)42-32-38(50-34-37-16-7-8-21-44(37)45-22-9-10-23-46(45)50)33-43(35-42)58(40-19-5-2-6-20-40)52-27-15-26-49-47-24-11-14-29-54(47)60-56(49)52/h1-36H
• InChIKey: RFQUUOJXFVYEIC-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.92
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-dibenzofuran-2-yl-3-N-dibenzofuran-4-yl-5-phenanthren-9-yl-1-N,3-N-diphenylbenzene-1,3-diamine?

The IUPAC name of 1-N-dibenzofuran-2-yl-3-N-dibenzofuran-4-yl-5-phenanthren-9-yl-1-N,3-N-diphenylbenzene-1,3-diamine (CID 162770482) is 1-N-dibenzofuran-2-yl-3-N-dibenzofuran-4-yl-5-phenanthren-9-yl-1-N,3-N-diphenylbenzene-1,3-diamine.

What is the SMILES notation for 1-N-dibenzofuran-2-yl-3-N-dibenzofuran-4-yl-5-phenanthren-9-yl-1-N,3-N-diphenylbenzene-1,3-diamine?

The canonical SMILES for 1-N-dibenzofuran-2-yl-3-N-dibenzofuran-4-yl-5-phenanthren-9-yl-1-N,3-N-diphenylbenzene-1,3-diamine is c1ccc(N(c2cc(-c3cc4ccccc4c4ccccc34)cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)c2)c2ccc3oc4ccccc4c3c2)cc1.

What is the InChIKey of 1-N-dibenzofuran-2-yl-3-N-dibenzofuran-4-yl-5-phenanthren-9-yl-1-N,3-N-diphenylbenzene-1,3-diamine?

The InChIKey is RFQUUOJXFVYEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2O2/c1-3-17-39(18-4-1)57(41-30-31-55-51(36-41)48-25-12-13-28-53(48)59-55)42-32-38(50-34-37-16-7-8-21-44(37)45-22-9-10-23-46(45)50)33-43(35-42)58(40-19-5-2-6-20-40)52-27-15-26-49-47-24-11-14-29-54(47)60-56(49)52/h1-36H.

What are the key properties of 1-N-dibenzofuran-2-yl-3-N-dibenzofuran-4-yl-5-phenanthren-9-yl-1-N,3-N-diphenylbenzene-1,3-diamine?

1-N-dibenzofuran-2-yl-3-N-dibenzofuran-4-yl-5-phenanthren-9-yl-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 768.92 g/mol, XLogP of 16.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-dibenzofuran-2-yl-3-N-dibenzofuran-4-yl-5-phenanthren-9-yl-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 162770482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).