bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium

C68H78O2S2+2 — CID 161258227

About bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium

bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium (PubChem CID 161258227) has the molecular formula C68H78O2S2+2 and a molecular weight of 991.50 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium.

Molecular Properties

• Compound Name: bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium
• PubChem CID: 161258227
• Molecular Formula: C68H78O2S2+2
• Molecular Weight: 991.50 g/mol
• Exact Mass: 990.54
• IUPAC Name: bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium
• SMILES: CC(C)(C)c1ccc(Oc2ccc([S+](c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(Oc3ccccc3)cc2)c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C36H43OS.C32H35OS/c1-34(2,3)26-10-16-29(17-11-26)37-30-18-24-33(25-19-30)38(31-20-12-27(13-21-31)35(4,5)6)32-22-14-28(15-23-32)36(7,8)9;1-31(2,3)24-12-18-28(19-13-24)34(29-20-14-25(15-21-29)32(4,5)6)30-22-16-27(17-23-30)33-26-10-8-7-9-11-26/h10-25H,1-9H3;7-23H,1-6H3/q2*+1
• InChIKey: VCFDZURERWQMHE-UHFFFAOYSA-N
• XLogP: 19.64
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.50
LogP ≤ 5	19.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium?

The IUPAC name of bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium (CID 161258227) is bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium.

What is the SMILES notation for bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium?

The canonical SMILES for bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium is CC(C)(C)c1ccc(Oc2ccc([S+](c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(Oc3ccccc3)cc2)c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium?

The InChIKey is VCFDZURERWQMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43OS.C32H35OS/c1-34(2,3)26-10-16-29(17-11-26)37-30-18-24-33(25-19-30)38(31-20-12-27(13-21-31)35(4,5)6)32-22-14-28(15-23-32)36(7,8)9;1-31(2,3)24-12-18-28(19-13-24)34(29-20-14-25(15-21-29)32(4,5)6)30-22-16-27(17-23-30)33-26-10-8-7-9-11-26/h10-25H,1-9H3;7-23H,1-6H3/q2*+1.

What are the key properties of bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium?

bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium has a molecular weight of 991.50 g/mol, XLogP of 19.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium is sourced from PubChem (CID 161258227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).