N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-yl-9-phenylcarbazol-2-amine

C60H40N2 — CID 169065210

About N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-yl-9-phenylcarbazol-2-amine

N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-yl-9-phenylcarbazol-2-amine (PubChem CID 169065210) has the molecular formula C60H40N2 and a molecular weight of 788.99 g/mol. Its IUPAC name is N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-yl-9-phenylcarbazol-2-amine.

Molecular Properties

• Compound Name: N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-yl-9-phenylcarbazol-2-amine
• PubChem CID: 169065210
• Molecular Formula: C60H40N2
• Molecular Weight: 788.99 g/mol
• Exact Mass: 788.32
• IUPAC Name: N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-yl-9-phenylcarbazol-2-amine
• SMILES: c1ccc(-c2c(-c3ccccc3)c3cc(-c4cccc(N(c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c5cccc6ccccc56)c4)ccc3c3ccccc23)cc1
• InChI: InChI=1S/C60H40N2/c1-4-19-42(20-5-1)59-54-31-13-12-29-50(54)51-36-34-45(39-55(51)60(59)43-21-6-2-7-22-43)44-24-16-27-47(38-44)61(56-33-17-23-41-18-10-11-28-49(41)56)48-35-37-53-52-30-14-15-32-57(52)62(58(53)40-48)46-25-8-3-9-26-46/h1-40H
• InChIKey: ASYNUPYDEYUKEK-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.99
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-yl-9-phenylcarbazol-2-amine?

The IUPAC name of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-yl-9-phenylcarbazol-2-amine (CID 169065210) is N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-yl-9-phenylcarbazol-2-amine.

What is the SMILES notation for N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-yl-9-phenylcarbazol-2-amine?

The canonical SMILES for N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-yl-9-phenylcarbazol-2-amine is c1ccc(-c2c(-c3ccccc3)c3cc(-c4cccc(N(c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c5cccc6ccccc56)c4)ccc3c3ccccc23)cc1.

What is the InChIKey of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-yl-9-phenylcarbazol-2-amine?

The InChIKey is ASYNUPYDEYUKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2/c1-4-19-42(20-5-1)59-54-31-13-12-29-50(54)51-36-34-45(39-55(51)60(59)43-21-6-2-7-22-43)44-24-16-27-47(38-44)61(56-33-17-23-41-18-10-11-28-49(41)56)48-35-37-53-52-30-14-15-32-57(52)62(58(53)40-48)46-25-8-3-9-26-46/h1-40H.

What are the key properties of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-yl-9-phenylcarbazol-2-amine?

N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-yl-9-phenylcarbazol-2-amine has a molecular weight of 788.99 g/mol, XLogP of 16.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-yl-9-phenylcarbazol-2-amine is sourced from PubChem (CID 169065210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).