2-[3-(3-benzo[h]quinolin-6-ylphenyl)cyclohexa-2,4-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C41H27N3S — CID 163805042

About 2-[3-(3-benzo[h]quinolin-6-ylphenyl)cyclohexa-2,4-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[3-(3-benzo[h]quinolin-6-ylphenyl)cyclohexa-2,4-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 163805042) has the molecular formula C41H27N3S and a molecular weight of 593.76 g/mol. Its IUPAC name is 2-[3-(3-benzo[h]quinolin-6-ylphenyl)cyclohexa-2,4-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[3-(3-benzo[h]quinolin-6-ylphenyl)cyclohexa-2,4-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 163805042
• Molecular Formula: C41H27N3S
• Molecular Weight: 593.76 g/mol
• Exact Mass: 593.19
• IUPAC Name: 2-[3-(3-benzo[h]quinolin-6-ylphenyl)cyclohexa-2,4-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: C1=CC(c2cccc(-c3cc4cccnc4c4ccccc34)c2)=CC(c2nc(-c3ccccc3)c3sc4ccccc4c3n2)C1
• InChI: InChI=1S/C41H27N3S/c1-2-11-26(12-3-1)38-40-39(34-20-6-7-21-36(34)45-40)44-41(43-38)31-16-9-14-28(24-31)27-13-8-15-29(23-27)35-25-30-17-10-22-42-37(30)33-19-5-4-18-32(33)35/h1-15,17-25,31H,16H2
• InChIKey: NIHUNTYXNSGRQO-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.76
LogP ≤ 5	11.01
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 2-[3-(3-benzo[h]quinolin-6-ylphenyl)cyclohexa-2,4-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[3-(3-benzo[h]quinolin-6-ylphenyl)cyclohexa-2,4-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 163805042) is 2-[3-(3-benzo[h]quinolin-6-ylphenyl)cyclohexa-2,4-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[3-(3-benzo[h]quinolin-6-ylphenyl)cyclohexa-2,4-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[3-(3-benzo[h]quinolin-6-ylphenyl)cyclohexa-2,4-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is C1=CC(c2cccc(-c3cc4cccnc4c4ccccc34)c2)=CC(c2nc(-c3ccccc3)c3sc4ccccc4c3n2)C1.

What is the InChIKey of 2-[3-(3-benzo[h]quinolin-6-ylphenyl)cyclohexa-2,4-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is NIHUNTYXNSGRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3S/c1-2-11-26(12-3-1)38-40-39(34-20-6-7-21-36(34)45-40)44-41(43-38)31-16-9-14-28(24-31)27-13-8-15-29(23-27)35-25-30-17-10-22-42-37(30)33-19-5-4-18-32(33)35/h1-15,17-25,31H,16H2.

What are the key properties of 2-[3-(3-benzo[h]quinolin-6-ylphenyl)cyclohexa-2,4-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

2-[3-(3-benzo[h]quinolin-6-ylphenyl)cyclohexa-2,4-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 593.76 g/mol, XLogP of 11.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-benzo[h]quinolin-6-ylphenyl)cyclohexa-2,4-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 163805042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).