bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium

C100H117F4O6S3+3 — CID 157283747

IUPACbis(4-tert-butylphenyl)-phenylsulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C26H31S.C18H15S.2C13H16F2O3/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13/h10-21H,1-9H3;7-19H,1-6H3;1-15H;2*7-9H,2-6H2,1H3/q3*+1;;
InChIKeyAZZBOOVGIZEAGP-UHFFFAOYSA-N
MW1587.22 g/mol
LogP25.50
Rot. Bonds13

About bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium

bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium (PubChem CID 157283747) has the molecular formula C100H117F4O6S3+3 and a molecular weight of 1587.22 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-phenylsulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
PubChem CID157283747
Molecular FormulaC100H117F4O6S3+3
Molecular Weight1587.22 g/mol
Exact Mass1585.79
IUPAC Namebis(4-tert-butylphenyl)-phenylsulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C26H31S.C18H15S.2C13H16F2O3/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13/h10-21H,1-9H3;7-19H,1-6H3;1-15H;2*7-9H,2-6H2,1H3/q3*+1;;
InChIKeyAZZBOOVGIZEAGP-UHFFFAOYSA-N
XLogP25.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001587.22
LogP ≤ 525.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
The IUPAC name of bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium (CID 157283747) is bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium.
What is the SMILES notation for bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
The canonical SMILES for bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
The InChIKey is AZZBOOVGIZEAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39S.C26H31S.C18H15S.2C13H16F2O3/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13/h10-21H,1-9H3;7-19H,1-6H3;1-15H;2*7-9H,2-6H2,1H3/q3*+1;;.
What are the key properties of bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium has a molecular weight of 1587.22 g/mol, XLogP of 25.50, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium is sourced from PubChem (CID 157283747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).