1,7-bis[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzothiophene

C68H64S — CID 166706217

About 1,7-bis[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzothiophene

1,7-bis[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzothiophene (PubChem CID 166706217) has the molecular formula C68H64S and a molecular weight of 913.33 g/mol. Its IUPAC name is 1,7-bis[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzothiophene.

Molecular Properties

• Compound Name: 1,7-bis[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzothiophene
• PubChem CID: 166706217
• Molecular Formula: C68H64S
• Molecular Weight: 913.33 g/mol
• Exact Mass: 912.47
• IUPAC Name: 1,7-bis[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzothiophene
• SMILES: CC(C)(C)c1cc(-c2c3ccccc3c(-c3ccc4c(c3)sc3cccc(-c5c6ccccc6c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc56)c34)c3ccccc23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C68H64S/c1-65(2,3)44-34-42(35-45(39-44)66(4,5)6)61-50-24-15-13-22-48(50)60(49-23-14-16-25-51(49)61)41-32-33-56-59(38-41)69-58-31-21-30-57(64(56)58)63-54-28-19-17-26-52(54)62(53-27-18-20-29-55(53)63)43-36-46(67(7,8)9)40-47(37-43)68(10,11)12/h13-40H,1-12H3
• InChIKey: KOECHQCSBSQMAO-UHFFFAOYSA-N
• XLogP: 20.53
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.33
LogP ≤ 5	20.53
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 1,7-bis[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzothiophene?

The IUPAC name of 1,7-bis[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzothiophene (CID 166706217) is 1,7-bis[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzothiophene.

What is the SMILES notation for 1,7-bis[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzothiophene?

The canonical SMILES for 1,7-bis[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzothiophene is CC(C)(C)c1cc(-c2c3ccccc3c(-c3ccc4c(c3)sc3cccc(-c5c6ccccc6c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc56)c34)c3ccccc23)cc(C(C)(C)C)c1.

What is the InChIKey of 1,7-bis[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzothiophene?

The InChIKey is KOECHQCSBSQMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64S/c1-65(2,3)44-34-42(35-45(39-44)66(4,5)6)61-50-24-15-13-22-48(50)60(49-23-14-16-25-51(49)61)41-32-33-56-59(38-41)69-58-31-21-30-57(64(56)58)63-54-28-19-17-26-52(54)62(53-27-18-20-29-55(53)63)43-36-46(67(7,8)9)40-47(37-43)68(10,11)12/h13-40H,1-12H3.

What are the key properties of 1,7-bis[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzothiophene?

1,7-bis[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzothiophene has a molecular weight of 913.33 g/mol, XLogP of 20.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7-bis[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 166706217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).