2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole

C54H32S2 — CID 162689961

About 2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole

2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 162689961) has the molecular formula C54H32S2 and a molecular weight of 744.98 g/mol. Its IUPAC name is 2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

• Compound Name: 2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
• PubChem CID: 162689961
• Molecular Formula: C54H32S2
• Molecular Weight: 744.98 g/mol
• Exact Mass: 744.19
• IUPAC Name: 2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
• SMILES: c1ccc2c(c1)ccc1cc(-c3ccc(-c4ccc5c(c4)sc4c6ccc(-c7ccc(-c8ccc9c(ccc%10ccccc%109)c8)cc7)cc6sc54)cc3)ccc12
• InChI: InChI=1S/C54H32S2/c1-3-7-45-37(5-1)17-19-43-29-39(21-25-47(43)45)33-9-13-35(14-10-33)41-23-27-49-51(31-41)55-54-50-28-24-42(32-52(50)56-53(49)54)36-15-11-34(12-16-36)40-22-26-48-44(30-40)20-18-38-6-2-4-8-46(38)48/h1-32H
• InChIKey: LWKILMXGKFCBEW-UHFFFAOYSA-N
• XLogP: 16.55
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.98
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole?

The IUPAC name of 2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole (CID 162689961) is 2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole.

What is the SMILES notation for 2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole?

The canonical SMILES for 2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole is c1ccc2c(c1)ccc1cc(-c3ccc(-c4ccc5c(c4)sc4c6ccc(-c7ccc(-c8ccc9c(ccc%10ccccc%109)c8)cc7)cc6sc54)cc3)ccc12.

What is the InChIKey of 2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole?

The InChIKey is LWKILMXGKFCBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32S2/c1-3-7-45-37(5-1)17-19-43-29-39(21-25-47(43)45)33-9-13-35(14-10-33)41-23-27-49-51(31-41)55-54-50-28-24-42(32-52(50)56-53(49)54)36-15-11-34(12-16-36)40-22-26-48-44(30-40)20-18-38-6-2-4-8-46(38)48/h1-32H.

What are the key properties of 2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole?

2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 744.98 g/mol, XLogP of 16.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 162689961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).