2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine

C54H38N2 — CID 59754864

About 2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine

2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine (PubChem CID 59754864) has the molecular formula C54H38N2 and a molecular weight of 714.91 g/mol. Its IUPAC name is 2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine.

Molecular Properties

• Compound Name: 2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
• PubChem CID: 59754864
• Molecular Formula: C54H38N2
• Molecular Weight: 714.91 g/mol
• Exact Mass: 714.30
• IUPAC Name: 2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(ccc5cc(N(c6ccccc6)c6cccc7ccccc67)ccc54)c3)cc2)cc1
• InChI: InChI=1S/C54H38N2/c1-4-13-39(14-5-1)41-25-29-47(30-26-41)55(48-31-27-42(28-32-48)40-15-6-2-7-16-40)49-33-35-51-44(37-49)23-24-45-38-50(34-36-52(45)51)56(46-19-8-3-9-20-46)54-22-12-18-43-17-10-11-21-53(43)54/h1-38H
• InChIKey: QESIJSLBZKMRFP-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.91
LogP ≤ 5	15.42
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 2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine?

The IUPAC name of 2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine (CID 59754864) is 2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine.

What is the SMILES notation for 2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine?

The canonical SMILES for 2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(ccc5cc(N(c6ccccc6)c6cccc7ccccc67)ccc54)c3)cc2)cc1.

What is the InChIKey of 2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine?

The InChIKey is QESIJSLBZKMRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N2/c1-4-13-39(14-5-1)41-25-29-47(30-26-41)55(48-31-27-42(28-32-48)40-15-6-2-7-16-40)49-33-35-51-44(37-49)23-24-45-38-50(34-36-52(45)51)56(46-19-8-3-9-20-46)54-22-12-18-43-17-10-11-21-53(43)54/h1-38H.

What are the key properties of 2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine?

2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine has a molecular weight of 714.91 g/mol, XLogP of 15.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine is sourced from PubChem (CID 59754864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).