2-phenyl-9-[4-(6-pyrimidin-2-ylnaphthalen-2-yl)naphthalen-1-yl]-1,10-phenanthroline

C42H26N4 — CID 134596809

About 2-phenyl-9-[4-(6-pyrimidin-2-ylnaphthalen-2-yl)naphthalen-1-yl]-1,10-phenanthroline

2-phenyl-9-[4-(6-pyrimidin-2-ylnaphthalen-2-yl)naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 134596809) has the molecular formula C42H26N4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 2-phenyl-9-[4-(6-pyrimidin-2-ylnaphthalen-2-yl)naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-phenyl-9-[4-(6-pyrimidin-2-ylnaphthalen-2-yl)naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 134596809
• Molecular Formula: C42H26N4
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.22
• IUPAC Name: 2-phenyl-9-[4-(6-pyrimidin-2-ylnaphthalen-2-yl)naphthalen-1-yl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7cc(-c8ncccn8)ccc7c6)c6ccccc56)nc4c3n2)cc1
• InChI: InChI=1S/C42H26N4/c1-2-7-27(8-3-1)38-21-17-28-11-12-29-18-22-39(46-41(29)40(28)45-38)37-20-19-34(35-9-4-5-10-36(35)37)32-15-13-31-26-33(16-14-30(31)25-32)42-43-23-6-24-44-42/h1-26H
• InChIKey: ZHYSRPAZPQDGAM-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[4-(6-pyrimidin-2-ylnaphthalen-2-yl)naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-phenyl-9-[4-(6-pyrimidin-2-ylnaphthalen-2-yl)naphthalen-1-yl]-1,10-phenanthroline (CID 134596809) is 2-phenyl-9-[4-(6-pyrimidin-2-ylnaphthalen-2-yl)naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-phenyl-9-[4-(6-pyrimidin-2-ylnaphthalen-2-yl)naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-phenyl-9-[4-(6-pyrimidin-2-ylnaphthalen-2-yl)naphthalen-1-yl]-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7cc(-c8ncccn8)ccc7c6)c6ccccc56)nc4c3n2)cc1.

What is the InChIKey of 2-phenyl-9-[4-(6-pyrimidin-2-ylnaphthalen-2-yl)naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is ZHYSRPAZPQDGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4/c1-2-7-27(8-3-1)38-21-17-28-11-12-29-18-22-39(46-41(29)40(28)45-38)37-20-19-34(35-9-4-5-10-36(35)37)32-15-13-31-26-33(16-14-30(31)25-32)42-43-23-6-24-44-42/h1-26H.

What are the key properties of 2-phenyl-9-[4-(6-pyrimidin-2-ylnaphthalen-2-yl)naphthalen-1-yl]-1,10-phenanthroline?

2-phenyl-9-[4-(6-pyrimidin-2-ylnaphthalen-2-yl)naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 586.70 g/mol, XLogP of 10.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-9-[4-(6-pyrimidin-2-ylnaphthalen-2-yl)naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 134596809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).