2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine

C36H22N2S — CID 130210670

About 2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine

2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 130210670) has the molecular formula C36H22N2S and a molecular weight of 514.65 g/mol. Its IUPAC name is 2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 130210670
• Molecular Formula: C36H22N2S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.15
• IUPAC Name: 2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)nc3sc4ccccc4c23)cc1
• InChI: InChI=1S/C36H22N2S/c1-2-9-25(10-3-1)34-33-31-12-6-7-13-32(31)39-36(33)38-35(37-34)26-17-14-23(15-18-26)27-20-21-30-28(22-27)19-16-24-8-4-5-11-29(24)30/h1-22H
• InChIKey: DMIPJRPXQXLUQS-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (CID 130210670) is 2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)nc3sc4ccccc4c23)cc1.

What is the InChIKey of 2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is DMIPJRPXQXLUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2S/c1-2-9-25(10-3-1)34-33-31-12-6-7-13-32(31)39-36(33)38-35(37-34)26-17-14-23(15-18-26)27-20-21-30-28(22-27)19-16-24-8-4-5-11-29(24)30/h1-22H.

What are the key properties of 2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?

2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 514.65 g/mol, XLogP of 10.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 130210670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).