2-[4-[4-(3,4,5-triphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline

C50H32N2S — CID 166508849

About 2-[4-[4-(3,4,5-triphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline

2-[4-[4-(3,4,5-triphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166508849) has the molecular formula C50H32N2S and a molecular weight of 692.89 g/mol. Its IUPAC name is 2-[4-[4-(3,4,5-triphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[4-(3,4,5-triphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166508849
• Molecular Formula: C50H32N2S
• Molecular Weight: 692.89 g/mol
• Exact Mass: 692.23
• IUPAC Name: 2-[4-[4-(3,4,5-triphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: c1ccc(-c2sc(-c3ccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c5ccccc45)cc3)c(-c3ccccc3)c2-c2ccccc2)cc1
• InChI: InChI=1S/C50H32N2S/c1-4-13-34(14-5-1)45-46(35-15-6-2-7-16-35)50(53-49(45)38-17-8-3-9-18-38)39-26-22-33(23-27-39)40-29-30-43(42-21-11-10-20-41(40)42)44-31-28-37-25-24-36-19-12-32-51-47(36)48(37)52-44/h1-32H
• InChIKey: MJQPKVIJPKWMHJ-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.89
LogP ≤ 5	14.00
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 2-[4-[4-(3,4,5-triphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[4-(3,4,5-triphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 166508849) is 2-[4-[4-(3,4,5-triphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[4-[4-(3,4,5-triphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[4-[4-(3,4,5-triphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is c1ccc(-c2sc(-c3ccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c5ccccc45)cc3)c(-c3ccccc3)c2-c2ccccc2)cc1.

What is the InChIKey of 2-[4-[4-(3,4,5-triphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is MJQPKVIJPKWMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2S/c1-4-13-34(14-5-1)45-46(35-15-6-2-7-16-35)50(53-49(45)38-17-8-3-9-18-38)39-26-22-33(23-27-39)40-29-30-43(42-21-11-10-20-41(40)42)44-31-28-37-25-24-36-19-12-32-51-47(36)48(37)52-44/h1-32H.

What are the key properties of 2-[4-[4-(3,4,5-triphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

2-[4-[4-(3,4,5-triphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 692.89 g/mol, XLogP of 14.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(3,4,5-triphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166508849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).