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

C51H31N3S — CID 159090791

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

6-phenanthren-9-yl-1-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline (PubChem CID 159090791) has the molecular formula C51H31N3S and a molecular weight of 717.90 g/mol. Its IUPAC name is 6-phenanthren-9-yl-1-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

• Compound Name: 6-phenanthren-9-yl-1-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline
• PubChem CID: 159090791
• Molecular Formula: C51H31N3S
• Molecular Weight: 717.90 g/mol
• Exact Mass: 717.22
• IUPAC Name: 6-phenanthren-9-yl-1-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline
• SMILES: c1ccc(-c2ccc(-c3cc(-c4cccc5nc(-c6cc7ccccc7c7ccccc67)c6c7ccccc7sc6c45)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C51H31N3S/c1-3-14-32(15-4-1)33-26-28-34(29-27-33)44-31-45(54-51(53-44)35-16-5-2-6-17-35)40-23-13-24-43-47(40)50-48(41-22-11-12-25-46(41)55-50)49(52-43)42-30-36-18-7-8-19-37(36)38-20-9-10-21-39(38)42/h1-31H
• InChIKey: LOQKWILTDKTLAB-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.90
LogP ≤ 5	14.03
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-phenanthren-9-yl-1-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline?

The IUPAC name of 6-phenanthren-9-yl-1-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline (CID 159090791) is 6-phenanthren-9-yl-1-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline.

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

The canonical SMILES for 6-phenanthren-9-yl-1-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2ccc(-c3cc(-c4cccc5nc(-c6cc7ccccc7c7ccccc67)c6c7ccccc7sc6c45)nc(-c4ccccc4)n3)cc2)cc1.

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

The InChIKey is LOQKWILTDKTLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S/c1-3-14-32(15-4-1)33-26-28-34(29-27-33)44-31-45(54-51(53-44)35-16-5-2-6-17-35)40-23-13-24-43-47(40)50-48(41-22-11-12-25-46(41)55-50)49(52-43)42-30-36-18-7-8-19-37(36)38-20-9-10-21-39(38)42/h1-31H.

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

6-phenanthren-9-yl-1-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 717.90 g/mol, XLogP of 14.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-phenanthren-9-yl-1-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 159090791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).