3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline

C57H35N3S — CID 157089598

About 3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline

3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline (PubChem CID 157089598) has the molecular formula C57H35N3S and a molecular weight of 794.00 g/mol. Its IUPAC name is 3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

• Compound Name: 3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
• PubChem CID: 157089598
• Molecular Formula: C57H35N3S
• Molecular Weight: 794.00 g/mol
• Exact Mass: 793.26
• IUPAC Name: 3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5nc6cc(-c7cc8ccccc8c8ccccc78)ccc6c6sc7ccccc7c56)cc4)n3)cc2)cc1
• InChI: InChI=1S/C57H35N3S/c1-3-13-36(14-4-1)37-23-25-39(26-24-37)51-35-50(38-15-5-2-6-16-38)59-57(60-51)41-29-27-40(28-30-41)55-54-48-21-11-12-22-53(48)61-56(54)47-32-31-43(34-52(47)58-55)49-33-42-17-7-8-18-44(42)45-19-9-10-20-46(45)49/h1-35H
• InChIKey: RATOTEGTWYDNAN-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.00
LogP ≤ 5	15.70
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 3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline?

The IUPAC name of 3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline (CID 157089598) is 3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline.

What is the SMILES notation for 3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline?

The canonical SMILES for 3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5nc6cc(-c7cc8ccccc8c8ccccc78)ccc6c6sc7ccccc7c56)cc4)n3)cc2)cc1.

What is the InChIKey of 3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline?

The InChIKey is RATOTEGTWYDNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3S/c1-3-13-36(14-4-1)37-23-25-39(26-24-37)51-35-50(38-15-5-2-6-16-38)59-57(60-51)41-29-27-40(28-30-41)55-54-48-21-11-12-22-53(48)61-56(54)47-32-31-43(34-52(47)58-55)49-33-42-17-7-8-18-44(42)45-19-9-10-20-46(45)49/h1-35H.

What are the key properties of 3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline?

3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 794.00 g/mol, XLogP of 15.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 157089598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).