6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline

C49H29N3S — CID 163849329

About 6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline

6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline (PubChem CID 163849329) has the molecular formula C49H29N3S and a molecular weight of 691.86 g/mol. Its IUPAC name is 6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

• Compound Name: 6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
• PubChem CID: 163849329
• Molecular Formula: C49H29N3S
• Molecular Weight: 691.86 g/mol
• Exact Mass: 691.21
• IUPAC Name: 6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
• SMILES: c1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)nc(-c3ccc(-c4nc5ccccc5c5sc6ccccc6c45)cc3)n2)cc1
• InChI: InChI=1S/C49H29N3S/c1-2-12-30(13-3-1)43-29-44(33-26-27-38-36-16-5-4-14-34(36)35-15-6-7-17-37(35)41(38)28-33)52-49(51-43)32-24-22-31(23-25-32)47-46-40-19-9-11-21-45(40)53-48(46)39-18-8-10-20-42(39)50-47/h1-29H
• InChIKey: AEVUYYALHXBEOJ-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 6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline?

The IUPAC name of 6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline (CID 163849329) is 6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline.

What is the SMILES notation for 6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline?

The canonical SMILES for 6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)nc(-c3ccc(-c4nc5ccccc5c5sc6ccccc6c45)cc3)n2)cc1.

What is the InChIKey of 6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline?

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

What are the key properties of 6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline?

6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline 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 6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 163849329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).