5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline

C51H31N3S — CID 155018400

About 5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline

5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline (PubChem CID 155018400) has the molecular formula C51H31N3S and a molecular weight of 717.90 g/mol. Its IUPAC name is 5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline.

Molecular Properties

• Compound Name: 5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline
• PubChem CID: 155018400
• Molecular Formula: C51H31N3S
• Molecular Weight: 717.90 g/mol
• Exact Mass: 717.22
• IUPAC Name: 5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline
• SMILES: c1ccc(-c2cc(-c3ccc(-c4nc5sc6ccccc6c5c5ccccc45)cc3)nc(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)n2)cc1
• InChI: InChI=1S/C51H31N3S/c1-2-11-34(12-3-1)45-31-46(35-21-23-36(24-22-35)49-43-15-7-6-14-42(43)48-44-16-8-9-17-47(44)55-51(48)54-49)53-50(52-45)37-25-18-32(19-26-37)38-28-29-41-39(30-38)27-20-33-10-4-5-13-40(33)41/h1-31H
• InChIKey: ICEJSEVQMFVTRN-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 5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline?

The IUPAC name of 5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline (CID 155018400) is 5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline.

What is the SMILES notation for 5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline?

The canonical SMILES for 5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline is c1ccc(-c2cc(-c3ccc(-c4nc5sc6ccccc6c5c5ccccc45)cc3)nc(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)n2)cc1.

What is the InChIKey of 5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline?

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

What are the key properties of 5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline?

5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline 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 5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline is sourced from PubChem (CID 155018400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).