pentakis((4-butylphenyl)-diphenylsulfanium);pentakis(12,12,12-trifluorododecanoate)

C170H215F15O10S5 — CID 162036061

IUPACpentakis((4-butylphenyl)-diphenylsulfanium);pentakis(12,12,12-trifluorododecanoate)
SMILESCCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])CCCCCCCCCCC(F)(F)F.O=C([O-])CCCCCCCCCCC(F)(F)F.O=C([O-])CCCCCCCCCCC(F)(F)F.O=C([O-])CCCCCCCCCCC(F)(F)F.O=C([O-])CCCCCCCCCCC(F)(F)F
InChIInChI=1S/5C22H23S.5C12H21F3O2/c5*1-2-3-10-19-15-17-22(18-16-19)23(20-11-6-4-7-12-20)21-13-8-5-9-14-21;5*13-12(14,15)10-8-6-4-2-1-3-5-7-9-11(16)17/h5*4-9,11-18H,2-3,10H2,1H3;5*1-10H2,(H,16,17)/q5*+1;;;;;/p-5
InChIKeyYWQSWGBOXNBNJK-UHFFFAOYSA-I
MW2863.88 g/mol
LogP46.62
Rot. Bonds80

About pentakis((4-butylphenyl)-diphenylsulfanium);pentakis(12,12,12-trifluorododecanoate)

pentakis((4-butylphenyl)-diphenylsulfanium);pentakis(12,12,12-trifluorododecanoate) (PubChem CID 162036061) has the molecular formula C170H215F15O10S5 and a molecular weight of 2863.88 g/mol. Its IUPAC name is pentakis((4-butylphenyl)-diphenylsulfanium);pentakis(12,12,12-trifluorododecanoate).

Molecular Properties

Compound Namepentakis((4-butylphenyl)-diphenylsulfanium);pentakis(12,12,12-trifluorododecanoate)
PubChem CID162036061
Molecular FormulaC170H215F15O10S5
Molecular Weight2863.88 g/mol
Exact Mass2861.47
IUPAC Namepentakis((4-butylphenyl)-diphenylsulfanium);pentakis(12,12,12-trifluorododecanoate)
SMILESCCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])CCCCCCCCCCC(F)(F)F.O=C([O-])CCCCCCCCCCC(F)(F)F.O=C([O-])CCCCCCCCCCC(F)(F)F.O=C([O-])CCCCCCCCCCC(F)(F)F.O=C([O-])CCCCCCCCCCC(F)(F)F
InChIInChI=1S/5C22H23S.5C12H21F3O2/c5*1-2-3-10-19-15-17-22(18-16-19)23(20-11-6-4-7-12-20)21-13-8-5-9-14-21;5*13-12(14,15)10-8-6-4-2-1-3-5-7-9-11(16)17/h5*4-9,11-18H,2-3,10H2,1H3;5*1-10H2,(H,16,17)/q5*+1;;;;;/p-5
InChIKeyYWQSWGBOXNBNJK-UHFFFAOYSA-I
XLogP46.62
TPSA200.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds80
Heavy Atoms200
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002863.88
LogP ≤ 546.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172836354
heptanoate;triphenylsulfanium
CID 87067214
bis(4-hexylphenyl)-phenylsulfanium
CID 157117757
(4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159291945
potassium 15-phenylpentadecanoate
CID 23717018
disodium;dodecylbenzene;hydrogen sulfate;octadecanoate
CID 67779751
calcium bis(4-phenylbutanoate)
CID 11187721
difluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium
CID 159227547
decanoate;phenylmercury(1+)
CID 70457724
(4-butylphenyl)-(chloromethyl)-phenylsulfanium;trifluoromethanesulfonate
CID 87429986
diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172843882
butanoate;(4-iodophenyl)-diphenylsulfanium
CID 161461983

Frequently Asked Questions

What is the IUPAC name of pentakis((4-butylphenyl)-diphenylsulfanium);pentakis(12,12,12-trifluorododecanoate)?
The IUPAC name of pentakis((4-butylphenyl)-diphenylsulfanium);pentakis(12,12,12-trifluorododecanoate) (CID 162036061) is pentakis((4-butylphenyl)-diphenylsulfanium);pentakis(12,12,12-trifluorododecanoate).
What is the SMILES notation for pentakis((4-butylphenyl)-diphenylsulfanium);pentakis(12,12,12-trifluorododecanoate)?
The canonical SMILES for pentakis((4-butylphenyl)-diphenylsulfanium);pentakis(12,12,12-trifluorododecanoate) is CCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])CCCCCCCCCCC(F)(F)F.O=C([O-])CCCCCCCCCCC(F)(F)F.O=C([O-])CCCCCCCCCCC(F)(F)F.O=C([O-])CCCCCCCCCCC(F)(F)F.O=C([O-])CCCCCCCCCCC(F)(F)F.
What is the InChIKey of pentakis((4-butylphenyl)-diphenylsulfanium);pentakis(12,12,12-trifluorododecanoate)?
The InChIKey is YWQSWGBOXNBNJK-UHFFFAOYSA-I. The full InChI is InChI=1S/5C22H23S.5C12H21F3O2/c5*1-2-3-10-19-15-17-22(18-16-19)23(20-11-6-4-7-12-20)21-13-8-5-9-14-21;5*13-12(14,15)10-8-6-4-2-1-3-5-7-9-11(16)17/h5*4-9,11-18H,2-3,10H2,1H3;5*1-10H2,(H,16,17)/q5*+1;;;;;/p-5.
What are the key properties of pentakis((4-butylphenyl)-diphenylsulfanium);pentakis(12,12,12-trifluorododecanoate)?
pentakis((4-butylphenyl)-diphenylsulfanium);pentakis(12,12,12-trifluorododecanoate) has a molecular weight of 2863.88 g/mol, XLogP of 46.62, 80 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis((4-butylphenyl)-diphenylsulfanium);pentakis(12,12,12-trifluorododecanoate) is sourced from PubChem (CID 162036061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).