2-[10-(4-anthracen-9-ylphenyl)anthracen-9-yl]-9-phenyl-1,10-phenanthroline

C52H32N2 — CID 134596726

About 2-[10-(4-anthracen-9-ylphenyl)anthracen-9-yl]-9-phenyl-1,10-phenanthroline

2-[10-(4-anthracen-9-ylphenyl)anthracen-9-yl]-9-phenyl-1,10-phenanthroline (PubChem CID 134596726) has the molecular formula C52H32N2 and a molecular weight of 684.84 g/mol. Its IUPAC name is 2-[10-(4-anthracen-9-ylphenyl)anthracen-9-yl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[10-(4-anthracen-9-ylphenyl)anthracen-9-yl]-9-phenyl-1,10-phenanthroline
• PubChem CID: 134596726
• Molecular Formula: C52H32N2
• Molecular Weight: 684.84 g/mol
• Exact Mass: 684.26
• IUPAC Name: 2-[10-(4-anthracen-9-ylphenyl)anthracen-9-yl]-9-phenyl-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5c6ccccc6c(-c6ccc(-c7c8ccccc8cc8ccccc78)cc6)c6ccccc56)nc4c3n2)cc1
• InChI: InChI=1S/C52H32N2/c1-2-12-33(13-3-1)46-30-28-36-26-27-37-29-31-47(54-52(37)51(36)53-46)50-44-20-10-8-18-42(44)49(43-19-9-11-21-45(43)50)35-24-22-34(23-25-35)48-40-16-6-4-14-38(40)32-39-15-5-7-17-41(39)48/h1-32H
• InChIKey: JGYTXSWQFCRELQ-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	14.06
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-[10-(4-anthracen-9-ylphenyl)anthracen-9-yl]-9-phenyl-1,10-phenanthroline?

The IUPAC name of 2-[10-(4-anthracen-9-ylphenyl)anthracen-9-yl]-9-phenyl-1,10-phenanthroline (CID 134596726) is 2-[10-(4-anthracen-9-ylphenyl)anthracen-9-yl]-9-phenyl-1,10-phenanthroline.

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

The canonical SMILES for 2-[10-(4-anthracen-9-ylphenyl)anthracen-9-yl]-9-phenyl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5c6ccccc6c(-c6ccc(-c7c8ccccc8cc8ccccc78)cc6)c6ccccc56)nc4c3n2)cc1.

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

The InChIKey is JGYTXSWQFCRELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2/c1-2-12-33(13-3-1)46-30-28-36-26-27-37-29-31-47(54-52(37)51(36)53-46)50-44-20-10-8-18-42(44)49(43-19-9-11-21-45(43)50)35-24-22-34(23-25-35)48-40-16-6-4-14-38(40)32-39-15-5-7-17-41(39)48/h1-32H.

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

2-[10-(4-anthracen-9-ylphenyl)anthracen-9-yl]-9-phenyl-1,10-phenanthroline has a molecular weight of 684.84 g/mol, XLogP of 14.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(4-anthracen-9-ylphenyl)anthracen-9-yl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 134596726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).