4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,6-diphenyldibenzothiophene

C56H36S — CID 58261967

About 4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,6-diphenyldibenzothiophene

4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,6-diphenyldibenzothiophene (PubChem CID 58261967) has the molecular formula C56H36S and a molecular weight of 740.97 g/mol. Its IUPAC name is 4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,6-diphenyldibenzothiophene.

Molecular Properties

• Compound Name: 4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,6-diphenyldibenzothiophene
• PubChem CID: 58261967
• Molecular Formula: C56H36S
• Molecular Weight: 740.97 g/mol
• Exact Mass: 740.25
• IUPAC Name: 4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,6-diphenyldibenzothiophene
• SMILES: c1ccc(-c2cc(-c3cccc(-c4ccc5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c5c4)c3)c3sc4c(-c5ccccc5)cccc4c3c2)cc1
• InChI: InChI=1S/C56H36S/c1-5-17-37(18-6-1)44-35-50(56-52(36-44)49-30-16-29-45(55(49)57-56)38-19-7-2-8-20-38)43-26-15-25-41(33-43)42-31-32-48-51(34-42)54(40-23-11-4-12-24-40)47-28-14-13-27-46(47)53(48)39-21-9-3-10-22-39/h1-36H
• InChIKey: QBJVQZGQRYGKCV-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.97
LogP ≤ 5	16.36
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 4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,6-diphenyldibenzothiophene?

The IUPAC name of 4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,6-diphenyldibenzothiophene (CID 58261967) is 4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,6-diphenyldibenzothiophene.

What is the SMILES notation for 4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,6-diphenyldibenzothiophene?

The canonical SMILES for 4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,6-diphenyldibenzothiophene is c1ccc(-c2cc(-c3cccc(-c4ccc5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c5c4)c3)c3sc4c(-c5ccccc5)cccc4c3c2)cc1.

What is the InChIKey of 4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,6-diphenyldibenzothiophene?

The InChIKey is QBJVQZGQRYGKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36S/c1-5-17-37(18-6-1)44-35-50(56-52(36-44)49-30-16-29-45(55(49)57-56)38-19-7-2-8-20-38)43-26-15-25-41(33-43)42-31-32-48-51(34-42)54(40-23-11-4-12-24-40)47-28-14-13-27-46(47)53(48)39-21-9-3-10-22-39/h1-36H.

What are the key properties of 4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,6-diphenyldibenzothiophene?

4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,6-diphenyldibenzothiophene has a molecular weight of 740.97 g/mol, XLogP of 16.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,6-diphenyldibenzothiophene is sourced from PubChem (CID 58261967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).