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

C51H31N3S — CID 160609946

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

1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline (PubChem CID 160609946) has the molecular formula C51H31N3S and a molecular weight of 717.90 g/mol. Its IUPAC name is 1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

• Compound Name: 1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline
• PubChem CID: 160609946
• Molecular Formula: C51H31N3S
• Molecular Weight: 717.90 g/mol
• Exact Mass: 717.22
• IUPAC Name: 1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline
• SMILES: c1ccc(-c2cc(-c3ccc(-c4cccc5nc(-c6cc7ccccc7c7ccccc67)c6c7ccccc7sc6c45)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C51H31N3S/c1-3-14-33(15-4-1)44-31-45(54-51(53-44)35-16-5-2-6-17-35)34-28-26-32(27-29-34)38-23-13-24-43-47(38)50-48(41-22-11-12-25-46(41)55-50)49(52-43)42-30-36-18-7-8-19-37(36)39-20-9-10-21-40(39)42/h1-31H
• InChIKey: MWYNXPIAOGVAMH-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 1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline?

The IUPAC name of 1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline (CID 160609946) is 1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline.

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

The canonical SMILES for 1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2cc(-c3ccc(-c4cccc5nc(-c6cc7ccccc7c7ccccc67)c6c7ccccc7sc6c45)cc3)nc(-c3ccccc3)n2)cc1.

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

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

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

1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-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 1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 160609946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).