bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tris((4-oxo-1-adamantyl) 2,2-difluoropropanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium

C171H191F10O17S5+5 — CID 157312072

IUPACbis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tris((4-oxo-1-adamantyl) 2,2-difluoropropanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(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(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)OC1C2CC3C(=O)OC1C3C2.CC(F)(F)C(=O)OC1CCOC1=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C26H31S.C22H23S.2C18H15S.3C13H16F2O3.C11H12F2O4.C7H8F2O4/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;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;1-11(12,13)10(15)17-7-4-2-5-6(3-4)9(14)16-8(5)7;1-7(8,9)6(11)13-4-2-3-12-5(4)10/h10-21H,1-9H3;7-19H,1-6H3;4-17H,1-3H3;2*1-15H;3*7-9H,2-6H2,1H3;4-8H,2-3H2,1H3;4H,2-3H2,1H3/q5*+1;;;;;
InChIKeyBDDOSYVPEUXITR-UHFFFAOYSA-N
MW2868.71 g/mol
LogP40.33
Rot. Bonds25

About bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tris((4-oxo-1-adamantyl) 2,2-difluoropropanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium

bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tris((4-oxo-1-adamantyl) 2,2-difluoropropanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium (PubChem CID 157312072) has the molecular formula C171H191F10O17S5+5 and a molecular weight of 2868.71 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tris((4-oxo-1-adamantyl) 2,2-difluoropropanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tris((4-oxo-1-adamantyl) 2,2-difluoropropanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
PubChem CID157312072
Molecular FormulaC171H191F10O17S5+5
Molecular Weight2868.71 g/mol
Exact Mass2866.25
IUPAC Namebis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tris((4-oxo-1-adamantyl) 2,2-difluoropropanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(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(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)OC1C2CC3C(=O)OC1C3C2.CC(F)(F)C(=O)OC1CCOC1=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C26H31S.C22H23S.2C18H15S.3C13H16F2O3.C11H12F2O4.C7H8F2O4/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;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;1-11(12,13)10(15)17-7-4-2-5-6(3-4)9(14)16-8(5)7;1-7(8,9)6(11)13-4-2-3-12-5(4)10/h10-21H,1-9H3;7-19H,1-6H3;4-17H,1-3H3;2*1-15H;3*7-9H,2-6H2,1H3;4-8H,2-3H2,1H3;4H,2-3H2,1H3/q5*+1;;;;;
InChIKeyBDDOSYVPEUXITR-UHFFFAOYSA-N
XLogP40.33
TPSA235.31 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002868.71
LogP ≤ 540.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tris((4-oxo-1-adamantyl) 2,2-difluoropropanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tris((4-oxo-1-adamantyl) 2,2-difluoropropanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
The IUPAC name of bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tris((4-oxo-1-adamantyl) 2,2-difluoropropanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium (CID 157312072) is bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tris((4-oxo-1-adamantyl) 2,2-difluoropropanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium.
What is the SMILES notation for bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tris((4-oxo-1-adamantyl) 2,2-difluoropropanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
The canonical SMILES for bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tris((4-oxo-1-adamantyl) 2,2-difluoropropanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(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(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)OC1C2CC3C(=O)OC1C3C2.CC(F)(F)C(=O)OC1CCOC1=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tris((4-oxo-1-adamantyl) 2,2-difluoropropanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
The InChIKey is BDDOSYVPEUXITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39S.C26H31S.C22H23S.2C18H15S.3C13H16F2O3.C11H12F2O4.C7H8F2O4/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;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;1-11(12,13)10(15)17-7-4-2-5-6(3-4)9(14)16-8(5)7;1-7(8,9)6(11)13-4-2-3-12-5(4)10/h10-21H,1-9H3;7-19H,1-6H3;4-17H,1-3H3;2*1-15H;3*7-9H,2-6H2,1H3;4-8H,2-3H2,1H3;4H,2-3H2,1H3/q5*+1;;;;;.
What are the key properties of bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tris((4-oxo-1-adamantyl) 2,2-difluoropropanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tris((4-oxo-1-adamantyl) 2,2-difluoropropanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium has a molecular weight of 2868.71 g/mol, XLogP of 40.33, 25 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tris((4-oxo-1-adamantyl) 2,2-difluoropropanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium is sourced from PubChem (CID 157312072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).