10-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methoxy-6-pyren-1-ylphenanthridine

C54H33NOS — CID 166009729

About 10-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methoxy-6-pyren-1-ylphenanthridine

10-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methoxy-6-pyren-1-ylphenanthridine (PubChem CID 166009729) has the molecular formula C54H33NOS and a molecular weight of 743.93 g/mol. Its IUPAC name is 10-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methoxy-6-pyren-1-ylphenanthridine.

Molecular Properties

• Compound Name: 10-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methoxy-6-pyren-1-ylphenanthridine
• PubChem CID: 166009729
• Molecular Formula: C54H33NOS
• Molecular Weight: 743.93 g/mol
• Exact Mass: 743.23
• IUPAC Name: 10-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methoxy-6-pyren-1-ylphenanthridine
• SMILES: COc1ccc2c(-c3ccc4ccc5cccc6ccc3c4c56)nc3ccccc3c2c1-c1cccc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)c1
• InChI: InChI=1S/C54H33NOS/c1-56-47-29-28-45-52(44-17-2-4-20-46(44)55-53(45)42-27-25-34-23-22-32-10-6-11-33-24-26-41(42)50(34)49(32)33)51(47)38-15-8-13-36(31-38)35-12-7-14-37(30-35)39-18-9-19-43-40-16-3-5-21-48(40)57-54(39)43/h2-31H,1H3
• InChIKey: FRNXFEDTFFVDSB-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 22.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.93
LogP ≤ 5	15.33
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 10-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methoxy-6-pyren-1-ylphenanthridine?

The IUPAC name of 10-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methoxy-6-pyren-1-ylphenanthridine (CID 166009729) is 10-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methoxy-6-pyren-1-ylphenanthridine.

What is the SMILES notation for 10-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methoxy-6-pyren-1-ylphenanthridine?

The canonical SMILES for 10-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methoxy-6-pyren-1-ylphenanthridine is COc1ccc2c(-c3ccc4ccc5cccc6ccc3c4c56)nc3ccccc3c2c1-c1cccc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)c1.

What is the InChIKey of 10-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methoxy-6-pyren-1-ylphenanthridine?

The InChIKey is FRNXFEDTFFVDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NOS/c1-56-47-29-28-45-52(44-17-2-4-20-46(44)55-53(45)42-27-25-34-23-22-32-10-6-11-33-24-26-41(42)50(34)49(32)33)51(47)38-15-8-13-36(31-38)35-12-7-14-37(30-35)39-18-9-19-43-40-16-3-5-21-48(40)57-54(39)43/h2-31H,1H3.

What are the key properties of 10-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methoxy-6-pyren-1-ylphenanthridine?

10-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methoxy-6-pyren-1-ylphenanthridine has a molecular weight of 743.93 g/mol, XLogP of 15.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methoxy-6-pyren-1-ylphenanthridine is sourced from PubChem (CID 166009729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).