2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline

C48H30N2 — CID 118885827

About 2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline

2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 118885827) has the molecular formula C48H30N2 and a molecular weight of 634.78 g/mol. Its IUPAC name is 2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 118885827
• Molecular Formula: C48H30N2
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.24
• IUPAC Name: 2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c5ccccc45)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C48H30N2/c1-2-11-31(12-3-1)32-20-22-33(23-21-32)45-39-16-6-8-18-41(39)46(42-19-9-7-17-40(42)45)43-28-27-38(36-14-4-5-15-37(36)43)44-29-26-35-25-24-34-13-10-30-49-47(34)48(35)50-44/h1-30H
• InChIKey: XVAKMRIFCYNEOZ-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline (CID 118885827) is 2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline is c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c5ccccc45)c4ccccc34)cc2)cc1.

What is the InChIKey of 2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is XVAKMRIFCYNEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2/c1-2-11-31(12-3-1)32-20-22-33(23-21-32)45-39-16-6-8-18-41(39)46(42-19-9-7-17-40(42)45)43-28-27-38(36-14-4-5-15-37(36)43)44-29-26-35-25-24-34-13-10-30-49-47(34)48(35)50-44/h1-30H.

What are the key properties of 2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline?

2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 634.78 g/mol, XLogP of 12.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 118885827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).