pentakis(2-carboxyphenolate);5-(3,5-difluorophenyl)dibenzothiophen-5-ium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;5-phenyldibenzothiophen-5-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;triphenylsulfanium

C127H90F8O15S5 — CID 157236243

IUPACpentakis(2-carboxyphenolate);5-(3,5-difluorophenyl)dibenzothiophen-5-ium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;5-phenyldibenzothiophen-5-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;triphenylsulfanium
SMILESFC(F)(F)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1.FC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1cc(F)cc(-[s+]2c3ccccc3c3ccccc32)c1.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H12F3S.C19H14F3S.C18H11F2S.C18H13S.C18H15S.5C7H6O3/c20-19(21,22)13-6-5-7-14(12-13)23-17-10-3-1-8-15(17)16-9-2-4-11-18(16)23;20-19(21,22)15-8-7-13-18(14-15)23(16-9-3-1-4-10-16)17-11-5-2-6-12-17;19-12-9-13(20)11-14(10-12)21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5*8-6-4-2-1-3-5(6)7(9)10/h1-12H;1-14H;1-11H;1-13H;1-15H;5*1-4,8H,(H,9,10)/q5*+1;;;;;/p-5
InChIKeyAURBEKNEMTYEGF-UHFFFAOYSA-I
MW2168.42 g/mol
LogP31.37
Rot. Bonds14

About pentakis(2-carboxyphenolate);5-(3,5-difluorophenyl)dibenzothiophen-5-ium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;5-phenyldibenzothiophen-5-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;triphenylsulfanium

pentakis(2-carboxyphenolate);5-(3,5-difluorophenyl)dibenzothiophen-5-ium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;5-phenyldibenzothiophen-5-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;triphenylsulfanium (PubChem CID 157236243) has the molecular formula C127H90F8O15S5 and a molecular weight of 2168.42 g/mol. Its IUPAC name is pentakis(2-carboxyphenolate);5-(3,5-difluorophenyl)dibenzothiophen-5-ium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;5-phenyldibenzothiophen-5-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;triphenylsulfanium.

Molecular Properties

Compound Namepentakis(2-carboxyphenolate);5-(3,5-difluorophenyl)dibenzothiophen-5-ium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;5-phenyldibenzothiophen-5-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;triphenylsulfanium
PubChem CID157236243
Molecular FormulaC127H90F8O15S5
Molecular Weight2168.42 g/mol
Exact Mass2166.48
IUPAC Namepentakis(2-carboxyphenolate);5-(3,5-difluorophenyl)dibenzothiophen-5-ium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;5-phenyldibenzothiophen-5-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;triphenylsulfanium
SMILESFC(F)(F)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1.FC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1cc(F)cc(-[s+]2c3ccccc3c3ccccc32)c1.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H12F3S.C19H14F3S.C18H11F2S.C18H13S.C18H15S.5C7H6O3/c20-19(21,22)13-6-5-7-14(12-13)23-17-10-3-1-8-15(17)16-9-2-4-11-18(16)23;20-19(21,22)15-8-7-13-18(14-15)23(16-9-3-1-4-10-16)17-11-5-2-6-12-17;19-12-9-13(20)11-14(10-12)21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5*8-6-4-2-1-3-5(6)7(9)10/h1-12H;1-14H;1-11H;1-13H;1-15H;5*1-4,8H,(H,9,10)/q5*+1;;;;;/p-5
InChIKeyAURBEKNEMTYEGF-UHFFFAOYSA-I
XLogP31.37
TPSA301.80 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms155
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002168.42
LogP ≤ 531.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze pentakis(2-carboxyphenolate);5-(3,5-difluorophenyl)dibenzothiophen-5-ium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;5-phenyldibenzothiophen-5-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentakis(2-carboxyphenolate);5-(3,5-difluorophenyl)dibenzothiophen-5-ium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;5-phenyldibenzothiophen-5-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;triphenylsulfanium?
The IUPAC name of pentakis(2-carboxyphenolate);5-(3,5-difluorophenyl)dibenzothiophen-5-ium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;5-phenyldibenzothiophen-5-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;triphenylsulfanium (CID 157236243) is pentakis(2-carboxyphenolate);5-(3,5-difluorophenyl)dibenzothiophen-5-ium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;5-phenyldibenzothiophen-5-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;triphenylsulfanium.
What is the SMILES notation for pentakis(2-carboxyphenolate);5-(3,5-difluorophenyl)dibenzothiophen-5-ium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;5-phenyldibenzothiophen-5-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;triphenylsulfanium?
The canonical SMILES for pentakis(2-carboxyphenolate);5-(3,5-difluorophenyl)dibenzothiophen-5-ium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;5-phenyldibenzothiophen-5-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;triphenylsulfanium is FC(F)(F)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1.FC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1cc(F)cc(-[s+]2c3ccccc3c3ccccc32)c1.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of pentakis(2-carboxyphenolate);5-(3,5-difluorophenyl)dibenzothiophen-5-ium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;5-phenyldibenzothiophen-5-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;triphenylsulfanium?
The InChIKey is AURBEKNEMTYEGF-UHFFFAOYSA-I. The full InChI is InChI=1S/C19H12F3S.C19H14F3S.C18H11F2S.C18H13S.C18H15S.5C7H6O3/c20-19(21,22)13-6-5-7-14(12-13)23-17-10-3-1-8-15(17)16-9-2-4-11-18(16)23;20-19(21,22)15-8-7-13-18(14-15)23(16-9-3-1-4-10-16)17-11-5-2-6-12-17;19-12-9-13(20)11-14(10-12)21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5*8-6-4-2-1-3-5(6)7(9)10/h1-12H;1-14H;1-11H;1-13H;1-15H;5*1-4,8H,(H,9,10)/q5*+1;;;;;/p-5.
What are the key properties of pentakis(2-carboxyphenolate);5-(3,5-difluorophenyl)dibenzothiophen-5-ium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;5-phenyldibenzothiophen-5-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;triphenylsulfanium?
pentakis(2-carboxyphenolate);5-(3,5-difluorophenyl)dibenzothiophen-5-ium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;5-phenyldibenzothiophen-5-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;triphenylsulfanium has a molecular weight of 2168.42 g/mol, XLogP of 31.37, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(2-carboxyphenolate);5-(3,5-difluorophenyl)dibenzothiophen-5-ium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;5-phenyldibenzothiophen-5-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;triphenylsulfanium is sourced from PubChem (CID 157236243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).