4-phenanthren-9-yl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C49H29N3S — CID 130210556

About 4-phenanthren-9-yl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

4-phenanthren-9-yl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 130210556) has the molecular formula C49H29N3S and a molecular weight of 691.86 g/mol. Its IUPAC name is 4-phenanthren-9-yl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-phenanthren-9-yl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 130210556
• Molecular Formula: C49H29N3S
• Molecular Weight: 691.86 g/mol
• Exact Mass: 691.21
• IUPAC Name: 4-phenanthren-9-yl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1cncc(-c2cc(-c3nc(-c4cc5ccccc5c5ccccc45)c4sc5ccccc5c4n3)cc(-c3cc4ccccc4c4ccccc34)c2)c1
• InChI: InChI=1S/C49H29N3S/c1-3-15-36-30(12-1)27-43(40-19-7-5-17-38(36)40)34-24-33(32-14-11-23-50-29-32)25-35(26-34)49-51-46-42-21-9-10-22-45(42)53-48(46)47(52-49)44-28-31-13-2-4-16-37(31)39-18-6-8-20-41(39)44/h1-29H
• InChIKey: OWXUVFMCTKGZDV-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.86
LogP ≤ 5	13.52
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 4-phenanthren-9-yl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-phenanthren-9-yl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 130210556) is 4-phenanthren-9-yl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-phenanthren-9-yl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-phenanthren-9-yl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1cncc(-c2cc(-c3nc(-c4cc5ccccc5c5ccccc45)c4sc5ccccc5c4n3)cc(-c3cc4ccccc4c4ccccc34)c2)c1.

What is the InChIKey of 4-phenanthren-9-yl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is OWXUVFMCTKGZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3S/c1-3-15-36-30(12-1)27-43(40-19-7-5-17-38(36)40)34-24-33(32-14-11-23-50-29-32)25-35(26-34)49-51-46-42-21-9-10-22-45(42)53-48(46)47(52-49)44-28-31-13-2-4-16-37(31)39-18-6-8-20-41(39)44/h1-29H.

What are the key properties of 4-phenanthren-9-yl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

4-phenanthren-9-yl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 691.86 g/mol, XLogP of 13.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenanthren-9-yl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 130210556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).