1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene

C62H38S — CID 166706115

About 1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene

1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene (PubChem CID 166706115) has the molecular formula C62H38S and a molecular weight of 815.05 g/mol. Its IUPAC name is 1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene.

Molecular Properties

• Compound Name: 1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene
• PubChem CID: 166706115
• Molecular Formula: C62H38S
• Molecular Weight: 815.05 g/mol
• Exact Mass: 814.27
• IUPAC Name: 1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene
• SMILES: c1ccc(-c2c3ccccc3c(-c3cccc4c3sc3cccc(-c5c6ccccc6c(-c6ccc(-c7cccc8ccccc78)cc6)c6ccccc56)c34)c3ccccc23)cc1
• InChI: InChI=1S/C62H38S/c1-2-18-41(19-3-1)57-47-24-8-12-28-51(47)60(52-29-13-9-25-48(52)57)54-32-15-33-55-61-53(31-16-34-56(61)63-62(54)55)59-49-26-10-6-22-45(49)58(46-23-7-11-27-50(46)59)42-37-35-40(36-38-42)44-30-14-20-39-17-4-5-21-43(39)44/h1-38H
• InChIKey: GWGNOFIWXMWJGM-UHFFFAOYSA-N
• XLogP: 18.16
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.05
LogP ≤ 5	18.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene?

The IUPAC name of 1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene (CID 166706115) is 1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene.

What is the SMILES notation for 1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene?

The canonical SMILES for 1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene is c1ccc(-c2c3ccccc3c(-c3cccc4c3sc3cccc(-c5c6ccccc6c(-c6ccc(-c7cccc8ccccc78)cc6)c6ccccc56)c34)c3ccccc23)cc1.

What is the InChIKey of 1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene?

The InChIKey is GWGNOFIWXMWJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38S/c1-2-18-41(19-3-1)57-47-24-8-12-28-51(47)60(52-29-13-9-25-48(52)57)54-32-15-33-55-61-53(31-16-34-56(61)63-62(54)55)59-49-26-10-6-22-45(49)58(46-23-7-11-27-50(46)59)42-37-35-40(36-38-42)44-30-14-20-39-17-4-5-21-43(39)44/h1-38H.

What are the key properties of 1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene?

1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene has a molecular weight of 815.05 g/mol, XLogP of 18.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene is sourced from PubChem (CID 166706115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).