2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

C54H30N4S2 — CID 90050285

About 2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 90050285) has the molecular formula C54H30N4S2 and a molecular weight of 799.00 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 90050285
• Molecular Formula: C54H30N4S2
• Molecular Weight: 799.00 g/mol
• Exact Mass: 798.19
• IUPAC Name: 2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
• SMILES: c1cc(-c2ccc3ccc4ccc(-c5cccc6c5sc5ccccc56)nc4c3n2)cc(-c2ccc3ccc4ccc(-c5cccc6c5sc5ccccc56)nc4c3n2)c1
• InChI: InChI=1S/C54H30N4S2/c1-3-16-47-37(10-1)39-12-6-14-41(53(39)59-47)45-28-24-33-20-18-31-22-26-43(55-49(31)51(33)57-45)35-8-5-9-36(30-35)44-27-23-32-19-21-34-25-29-46(58-52(34)50(32)56-44)42-15-7-13-40-38-11-2-4-17-48(38)60-54(40)42/h1-30H
• InChIKey: BHJVVGFJIJPPLL-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.00
LogP ≤ 5	15.28
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 2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?

The IUPAC name of 2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (CID 90050285) is 2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is c1cc(-c2ccc3ccc4ccc(-c5cccc6c5sc5ccccc56)nc4c3n2)cc(-c2ccc3ccc4ccc(-c5cccc6c5sc5ccccc56)nc4c3n2)c1.

What is the InChIKey of 2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?

The InChIKey is BHJVVGFJIJPPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N4S2/c1-3-16-47-37(10-1)39-12-6-14-41(53(39)59-47)45-28-24-33-20-18-31-22-26-43(55-49(31)51(33)57-45)35-8-5-9-36(30-35)44-27-23-32-19-21-34-25-29-46(58-52(34)50(32)56-44)42-15-7-13-40-38-11-2-4-17-48(38)60-54(40)42/h1-30H.

What are the key properties of 2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?

2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 799.00 g/mol, XLogP of 15.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 90050285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).