bis(bis(4-tert-butylphenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium

C179H205F10O15S5+5 — CID 157474311

IUPACbis(bis(4-tert-butylphenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)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.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C26H31S.C22H23S.C21H21S.C18H15S.C14H20F2O3.4C13H16F2O3/c2*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;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;4*1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13/h2*7-19H,1-6H3;4-17H,1-3H3;4-15H,1-3H3;1-15H;9-10,18H,2-8H2,1H3;4*7-9H,2-6H2,1H3/q5*+1;;;;;
InChIKeyBVKFLABCGQCHNH-UHFFFAOYSA-N
MW2946.91 g/mol
LogP43.17
Rot. Bonds26

About bis(bis(4-tert-butylphenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium

bis(bis(4-tert-butylphenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium (PubChem CID 157474311) has the molecular formula C179H205F10O15S5+5 and a molecular weight of 2946.91 g/mol. Its IUPAC name is bis(bis(4-tert-butylphenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium.

Molecular Properties

Compound Namebis(bis(4-tert-butylphenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium
PubChem CID157474311
Molecular FormulaC179H205F10O15S5+5
Molecular Weight2946.91 g/mol
Exact Mass2944.37
IUPAC Namebis(bis(4-tert-butylphenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)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.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C26H31S.C22H23S.C21H21S.C18H15S.C14H20F2O3.4C13H16F2O3/c2*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;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;4*1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13/h2*7-19H,1-6H3;4-17H,1-3H3;4-15H,1-3H3;1-15H;9-10,18H,2-8H2,1H3;4*7-9H,2-6H2,1H3/q5*+1;;;;;
InChIKeyBVKFLABCGQCHNH-UHFFFAOYSA-N
XLogP43.17
TPSA220.01 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002946.91
LogP ≤ 543.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(bis(4-tert-butylphenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium?
The IUPAC name of bis(bis(4-tert-butylphenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium (CID 157474311) is bis(bis(4-tert-butylphenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium.
What is the SMILES notation for bis(bis(4-tert-butylphenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium?
The canonical SMILES for bis(bis(4-tert-butylphenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)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.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(bis(4-tert-butylphenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium?
The InChIKey is BVKFLABCGQCHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H31S.C22H23S.C21H21S.C18H15S.C14H20F2O3.4C13H16F2O3/c2*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;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;4*1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13/h2*7-19H,1-6H3;4-17H,1-3H3;4-15H,1-3H3;1-15H;9-10,18H,2-8H2,1H3;4*7-9H,2-6H2,1H3/q5*+1;;;;;.
What are the key properties of bis(bis(4-tert-butylphenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium?
bis(bis(4-tert-butylphenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium has a molecular weight of 2946.91 g/mol, XLogP of 43.17, 26 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(4-tert-butylphenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium is sourced from PubChem (CID 157474311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).