2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline

C48H30N4 — CID 142588778

About 2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline

2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline (PubChem CID 142588778) has the molecular formula C48H30N4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline
• PubChem CID: 142588778
• Molecular Formula: C48H30N4
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.25
• IUPAC Name: 2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2c3ccccc3c(-c3cc(-c4ccc(-c5ncccn5)cc4)cc(-c4ccc5ccc6cccnc6c5n4)c3)c3ccccc23)cc1
• InChI: InChI=1S/C48H30N4/c1-2-10-32(11-3-1)44-39-13-4-6-15-41(39)45(42-16-7-5-14-40(42)44)38-29-36(31-17-21-35(22-18-31)48-50-26-9-27-51-48)28-37(30-38)43-24-23-34-20-19-33-12-8-25-49-46(33)47(34)52-43/h1-30H
• InChIKey: BXSJPKKQQIDBKC-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline (CID 142588778) is 2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline is c1ccc(-c2c3ccccc3c(-c3cc(-c4ccc(-c5ncccn5)cc4)cc(-c4ccc5ccc6cccnc6c5n4)c3)c3ccccc23)cc1.

What is the InChIKey of 2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline?

The InChIKey is BXSJPKKQQIDBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4/c1-2-10-32(11-3-1)44-39-13-4-6-15-41(39)45(42-16-7-5-14-40(42)44)38-29-36(31-17-21-35(22-18-31)48-50-26-9-27-51-48)28-37(30-38)43-24-23-34-20-19-33-12-8-25-49-46(33)47(34)52-43/h1-30H.

What are the key properties of 2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline?

2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline has a molecular weight of 662.80 g/mol, XLogP of 12.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 142588778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).