4-[6-(4-isocyanophenyl)naphthalen-2-yl]-2-phenyl-6-(8-phenylnaphthalen-1-yl)pyrimidine

C43H27N3 — CID 176632257

About 4-[6-(4-isocyanophenyl)naphthalen-2-yl]-2-phenyl-6-(8-phenylnaphthalen-1-yl)pyrimidine

4-[6-(4-isocyanophenyl)naphthalen-2-yl]-2-phenyl-6-(8-phenylnaphthalen-1-yl)pyrimidine (PubChem CID 176632257) has the molecular formula C43H27N3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 4-[6-(4-isocyanophenyl)naphthalen-2-yl]-2-phenyl-6-(8-phenylnaphthalen-1-yl)pyrimidine.

Molecular Properties

• Compound Name: 4-[6-(4-isocyanophenyl)naphthalen-2-yl]-2-phenyl-6-(8-phenylnaphthalen-1-yl)pyrimidine
• PubChem CID: 176632257
• Molecular Formula: C43H27N3
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.22
• IUPAC Name: 4-[6-(4-isocyanophenyl)naphthalen-2-yl]-2-phenyl-6-(8-phenylnaphthalen-1-yl)pyrimidine
• SMILES: [C-]#[N+]c1ccc(-c2ccc3cc(-c4cc(-c5cccc6cccc(-c7ccccc7)c56)nc(-c5ccccc5)n4)ccc3c2)cc1
• InChI: InChI=1S/C43H27N3/c1-44-37-24-22-29(23-25-37)33-18-19-35-27-36(21-20-34(35)26-33)40-28-41(46-43(45-40)32-12-6-3-7-13-32)39-17-9-15-31-14-8-16-38(42(31)39)30-10-4-2-5-11-30/h2-28H
• InChIKey: IUHLKYQDAPJLEY-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 30.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-isocyanophenyl)naphthalen-2-yl]-2-phenyl-6-(8-phenylnaphthalen-1-yl)pyrimidine?

The IUPAC name of 4-[6-(4-isocyanophenyl)naphthalen-2-yl]-2-phenyl-6-(8-phenylnaphthalen-1-yl)pyrimidine (CID 176632257) is 4-[6-(4-isocyanophenyl)naphthalen-2-yl]-2-phenyl-6-(8-phenylnaphthalen-1-yl)pyrimidine.

What is the SMILES notation for 4-[6-(4-isocyanophenyl)naphthalen-2-yl]-2-phenyl-6-(8-phenylnaphthalen-1-yl)pyrimidine?

The canonical SMILES for 4-[6-(4-isocyanophenyl)naphthalen-2-yl]-2-phenyl-6-(8-phenylnaphthalen-1-yl)pyrimidine is [C-]#[N+]c1ccc(-c2ccc3cc(-c4cc(-c5cccc6cccc(-c7ccccc7)c56)nc(-c5ccccc5)n4)ccc3c2)cc1.

What is the InChIKey of 4-[6-(4-isocyanophenyl)naphthalen-2-yl]-2-phenyl-6-(8-phenylnaphthalen-1-yl)pyrimidine?

The InChIKey is IUHLKYQDAPJLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3/c1-44-37-24-22-29(23-25-37)33-18-19-35-27-36(21-20-34(35)26-33)40-28-41(46-43(45-40)32-12-6-3-7-13-32)39-17-9-15-31-14-8-16-38(42(31)39)30-10-4-2-5-11-30/h2-28H.

What are the key properties of 4-[6-(4-isocyanophenyl)naphthalen-2-yl]-2-phenyl-6-(8-phenylnaphthalen-1-yl)pyrimidine?

4-[6-(4-isocyanophenyl)naphthalen-2-yl]-2-phenyl-6-(8-phenylnaphthalen-1-yl)pyrimidine has a molecular weight of 585.71 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-isocyanophenyl)naphthalen-2-yl]-2-phenyl-6-(8-phenylnaphthalen-1-yl)pyrimidine is sourced from PubChem (CID 176632257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).