2-[3-[N-dibenzofuran-2-yl-4-(2-phenylphenyl)anilino]phenyl]-N,N-diphenylphenanthro[10,9-d][1,3]oxazol-6-amine

C63H41N3O2 — CID 171747477

About 2-[3-[N-dibenzofuran-2-yl-4-(2-phenylphenyl)anilino]phenyl]-N,N-diphenylphenanthro[10,9-d][1,3]oxazol-6-amine

2-[3-[N-dibenzofuran-2-yl-4-(2-phenylphenyl)anilino]phenyl]-N,N-diphenylphenanthro[10,9-d][1,3]oxazol-6-amine (PubChem CID 171747477) has the molecular formula C63H41N3O2 and a molecular weight of 872.04 g/mol. Its IUPAC name is 2-[3-[N-dibenzofuran-2-yl-4-(2-phenylphenyl)anilino]phenyl]-N,N-diphenylphenanthro[10,9-d][1,3]oxazol-6-amine.

Molecular Properties

• Compound Name: 2-[3-[N-dibenzofuran-2-yl-4-(2-phenylphenyl)anilino]phenyl]-N,N-diphenylphenanthro[10,9-d][1,3]oxazol-6-amine
• PubChem CID: 171747477
• Molecular Formula: C63H41N3O2
• Molecular Weight: 872.04 g/mol
• Exact Mass: 871.32
• IUPAC Name: 2-[3-[N-dibenzofuran-2-yl-4-(2-phenylphenyl)anilino]phenyl]-N,N-diphenylphenanthro[10,9-d][1,3]oxazol-6-amine
• SMILES: c1ccc(-c2ccccc2-c2ccc(N(c3cccc(-c4nc5c6ccc(N(c7ccccc7)c7ccccc7)cc6c6ccccc6c5o4)c3)c3ccc4oc5ccccc5c4c3)cc2)cc1
• InChI: InChI=1S/C63H41N3O2/c1-4-17-42(18-5-1)51-25-10-11-26-52(51)43-31-33-47(34-32-43)66(50-36-38-60-58(41-50)54-28-14-15-30-59(54)67-60)48-24-16-19-44(39-48)63-64-61-55-37-35-49(40-57(55)53-27-12-13-29-56(53)62(61)68-63)65(45-20-6-2-7-21-45)46-22-8-3-9-23-46/h1-41H
• InChIKey: CDRMYIBNPIUDML-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 45.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.04
LogP ≤ 5	17.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[N-dibenzofuran-2-yl-4-(2-phenylphenyl)anilino]phenyl]-N,N-diphenylphenanthro[10,9-d][1,3]oxazol-6-amine?

The IUPAC name of 2-[3-[N-dibenzofuran-2-yl-4-(2-phenylphenyl)anilino]phenyl]-N,N-diphenylphenanthro[10,9-d][1,3]oxazol-6-amine (CID 171747477) is 2-[3-[N-dibenzofuran-2-yl-4-(2-phenylphenyl)anilino]phenyl]-N,N-diphenylphenanthro[10,9-d][1,3]oxazol-6-amine.

What is the SMILES notation for 2-[3-[N-dibenzofuran-2-yl-4-(2-phenylphenyl)anilino]phenyl]-N,N-diphenylphenanthro[10,9-d][1,3]oxazol-6-amine?

The canonical SMILES for 2-[3-[N-dibenzofuran-2-yl-4-(2-phenylphenyl)anilino]phenyl]-N,N-diphenylphenanthro[10,9-d][1,3]oxazol-6-amine is c1ccc(-c2ccccc2-c2ccc(N(c3cccc(-c4nc5c6ccc(N(c7ccccc7)c7ccccc7)cc6c6ccccc6c5o4)c3)c3ccc4oc5ccccc5c4c3)cc2)cc1.

What is the InChIKey of 2-[3-[N-dibenzofuran-2-yl-4-(2-phenylphenyl)anilino]phenyl]-N,N-diphenylphenanthro[10,9-d][1,3]oxazol-6-amine?

The InChIKey is CDRMYIBNPIUDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N3O2/c1-4-17-42(18-5-1)51-25-10-11-26-52(51)43-31-33-47(34-32-43)66(50-36-38-60-58(41-50)54-28-14-15-30-59(54)67-60)48-24-16-19-44(39-48)63-64-61-55-37-35-49(40-57(55)53-27-12-13-29-56(53)62(61)68-63)65(45-20-6-2-7-21-45)46-22-8-3-9-23-46/h1-41H.

What are the key properties of 2-[3-[N-dibenzofuran-2-yl-4-(2-phenylphenyl)anilino]phenyl]-N,N-diphenylphenanthro[10,9-d][1,3]oxazol-6-amine?

2-[3-[N-dibenzofuran-2-yl-4-(2-phenylphenyl)anilino]phenyl]-N,N-diphenylphenanthro[10,9-d][1,3]oxazol-6-amine has a molecular weight of 872.04 g/mol, XLogP of 17.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[N-dibenzofuran-2-yl-4-(2-phenylphenyl)anilino]phenyl]-N,N-diphenylphenanthro[10,9-d][1,3]oxazol-6-amine is sourced from PubChem (CID 171747477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).