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

C47H29N3S — CID 155792495

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

2-[4-(4-benzo[h]quinolin-6-ylphenyl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155792495) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 2-[4-(4-benzo[h]quinolin-6-ylphenyl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-(4-benzo[h]quinolin-6-ylphenyl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 155792495
• Molecular Formula: C47H29N3S
• Molecular Weight: 667.84 g/mol
• Exact Mass: 667.21
• IUPAC Name: 2-[4-(4-benzo[h]quinolin-6-ylphenyl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(-c6cc7cccnc7c7ccccc67)cc5)cc4)nc4c3sc3ccccc34)cc2)cc1
• InChI: InChI=1S/C47H29N3S/c1-2-9-30(10-3-1)31-18-24-35(25-19-31)44-46-45(40-14-6-7-15-42(40)51-46)50-47(49-44)36-26-20-33(21-27-36)32-16-22-34(23-17-32)41-29-37-11-8-28-48-43(37)39-13-5-4-12-38(39)41/h1-29H
• InChIKey: LOAXYQKATMXIQK-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.84
LogP ≤ 5	12.88
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-[4-(4-benzo[h]quinolin-6-ylphenyl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[4-(4-benzo[h]quinolin-6-ylphenyl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 155792495) is 2-[4-(4-benzo[h]quinolin-6-ylphenyl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 2-[4-(4-benzo[h]quinolin-6-ylphenyl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(-c6cc7cccnc7c7ccccc67)cc5)cc4)nc4c3sc3ccccc34)cc2)cc1.

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

The InChIKey is LOAXYQKATMXIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-2-9-30(10-3-1)31-18-24-35(25-19-31)44-46-45(40-14-6-7-15-42(40)51-46)50-47(49-44)36-26-20-33(21-27-36)32-16-22-34(23-17-32)41-29-37-11-8-28-48-43(37)39-13-5-4-12-38(39)41/h1-29H.

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

2-[4-(4-benzo[h]quinolin-6-ylphenyl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 667.84 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-benzo[h]quinolin-6-ylphenyl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155792495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).