4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

C84H52N4S2 — CID 159312477

About 4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 159312477) has the molecular formula C84H52N4S2 and a molecular weight of 1181.50 g/mol. Its IUPAC name is 4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 159312477
• Molecular Formula: C84H52N4S2
• Molecular Weight: 1181.50 g/mol
• Exact Mass: 1180.36
• IUPAC Name: 4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4c(n3)sc3ccccc34)c2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4c(n3)sc3ccccc34)c2)cc1
• InChI: InChI=1S/2C42H26N2S/c1-2-11-27(12-3-1)30-14-10-15-32(25-30)41-43-40(39-36-19-8-9-20-38(36)45-42(39)44-41)29-23-21-28(22-24-29)37-26-31-13-4-5-16-33(31)34-17-6-7-18-35(34)37;1-2-9-27(10-3-1)31-12-8-13-34(26-31)41-43-40(39-37-15-6-7-16-38(37)45-42(39)44-41)30-20-17-28(18-21-30)32-23-24-36-33(25-32)22-19-29-11-4-5-14-35(29)36/h2*1-26H
• InChIKey: LCSKVTRGWUTXGQ-UHFFFAOYSA-N
• XLogP: 23.64
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1181.50
LogP ≤ 5	23.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (CID 159312477) is 4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4c(n3)sc3ccccc34)c2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4c(n3)sc3ccccc34)c2)cc1.

What is the InChIKey of 4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is LCSKVTRGWUTXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H26N2S/c1-2-11-27(12-3-1)30-14-10-15-32(25-30)41-43-40(39-36-19-8-9-20-38(36)45-42(39)44-41)29-23-21-28(22-24-29)37-26-31-13-4-5-16-33(31)34-17-6-7-18-35(34)37;1-2-9-27(10-3-1)31-12-8-13-34(26-31)41-43-40(39-37-15-6-7-16-38(37)45-42(39)44-41)30-20-17-28(18-21-30)32-23-24-36-33(25-32)22-19-29-11-4-5-14-35(29)36/h2*1-26H.

What are the key properties of 4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?

4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 1181.50 g/mol, XLogP of 23.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 159312477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).