3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine

C58H36N2S — CID 129063187

About 3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine

3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine (PubChem CID 129063187) has the molecular formula C58H36N2S and a molecular weight of 793.01 g/mol. Its IUPAC name is 3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
• PubChem CID: 129063187
• Molecular Formula: C58H36N2S
• Molecular Weight: 793.01 g/mol
• Exact Mass: 792.26
• IUPAC Name: 3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-c2ccc3c4ccc(-c5ccccc5)cc4c4nc(-c5cccc(-c6cccc(-c7ccc(-c8cccc9c8sc8ccccc89)cc7)c6)c5)cnc4c3c2)cc1
• InChI: InChI=1S/C58H36N2S/c1-3-12-37(13-4-1)44-28-30-48-49-31-29-45(38-14-5-2-6-15-38)35-53(49)57-56(52(48)34-44)59-36-54(60-57)46-19-10-18-43(33-46)42-17-9-16-41(32-42)39-24-26-40(27-25-39)47-21-11-22-51-50-20-7-8-23-55(50)61-58(47)51/h1-36H
• InChIKey: YDBLSXAYAVXIDG-UHFFFAOYSA-N
• XLogP: 16.31
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.01
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine (CID 129063187) is 3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine is c1ccc(-c2ccc3c4ccc(-c5ccccc5)cc4c4nc(-c5cccc(-c6cccc(-c7ccc(-c8cccc9c8sc8ccccc89)cc7)c6)c5)cnc4c3c2)cc1.

What is the InChIKey of 3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine?

The InChIKey is YDBLSXAYAVXIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N2S/c1-3-12-37(13-4-1)44-28-30-48-49-31-29-45(38-14-5-2-6-15-38)35-53(49)57-56(52(48)34-44)59-36-54(60-57)46-19-10-18-43(33-46)42-17-9-16-41(32-42)39-24-26-40(27-25-39)47-21-11-22-51-50-20-7-8-23-55(50)61-58(47)51/h1-36H.

What are the key properties of 3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine?

3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine has a molecular weight of 793.01 g/mol, XLogP of 16.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).