N-phenanthren-9-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-3-amine

C62H42N2O — CID 89295825

About N-phenanthren-9-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-3-amine

N-phenanthren-9-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-3-amine (PubChem CID 89295825) has the molecular formula C62H42N2O and a molecular weight of 831.03 g/mol. Its IUPAC name is N-phenanthren-9-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-3-amine.

Molecular Properties

• Compound Name: N-phenanthren-9-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-3-amine
• PubChem CID: 89295825
• Molecular Formula: C62H42N2O
• Molecular Weight: 831.03 g/mol
• Exact Mass: 830.33
• IUPAC Name: N-phenanthren-9-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-3-amine
• SMILES: c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccc7c(c6)oc6ccccc67)c6cc7ccccc7c7ccccc67)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C62H42N2O/c1-3-13-43(14-4-1)44-23-25-45(26-24-44)46-27-33-51(34-28-46)63(50-16-5-2-6-17-50)52-35-29-47(30-36-52)48-31-37-53(38-32-48)64(54-39-40-59-58-21-11-12-22-61(58)65-62(59)42-54)60-41-49-15-7-8-18-55(49)56-19-9-10-20-57(56)60/h1-42H
• InChIKey: RCPKLIHLNLUDPX-UHFFFAOYSA-N
• XLogP: 17.83
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.03
LogP ≤ 5	17.83
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-phenanthren-9-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-3-amine?

The IUPAC name of N-phenanthren-9-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-3-amine (CID 89295825) is N-phenanthren-9-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-3-amine.

What is the SMILES notation for N-phenanthren-9-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-3-amine?

The canonical SMILES for N-phenanthren-9-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-3-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccc7c(c6)oc6ccccc67)c6cc7ccccc7c7ccccc67)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of N-phenanthren-9-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-3-amine?

The InChIKey is RCPKLIHLNLUDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N2O/c1-3-13-43(14-4-1)44-23-25-45(26-24-44)46-27-33-51(34-28-46)63(50-16-5-2-6-17-50)52-35-29-47(30-36-52)48-31-37-53(38-32-48)64(54-39-40-59-58-21-11-12-22-61(58)65-62(59)42-54)60-41-49-15-7-8-18-55(49)56-19-9-10-20-57(56)60/h1-42H.

What are the key properties of N-phenanthren-9-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-3-amine?

N-phenanthren-9-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-3-amine has a molecular weight of 831.03 g/mol, XLogP of 17.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenanthren-9-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 89295825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).