(4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium;bromide

C91H112BrFN3O4S4+3 — CID 165032181

IUPAC(4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium;bromide
SMILESC.CC1CCCCC1.CN(CCO)CCO.COc1ccc(C2=NC=CC2)c(F)c1.Cn1cc([S+]2CCCC2)c2ccccc21.O=C(C[S+]1CCCC1)c1ccccc1.[Br-].c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25S.C18H15S.C13H16NS.C12H15OS.C11H10FNO.C7H14.C5H13NO2.CH4.BrH/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-14-8-4-5-9(10(12)7-8)11-3-2-6-13-11;1-7-5-3-2-4-6-7;1-6(2-4-7)3-5-8;;/h2-3,6-9,12-20H,1,4-5,10-11H2;1-15H;2-3,6-7,10H,4-5,8-9H2,1H3;1-3,6-7H,4-5,8-10H2;2,4-7H,3H2,1H3;7H,2-6H2,1H3;7-8H,2-5H2,1H3;1H4;1H/q4*+1;;;;;/p-1
InChIKeyUWBMCOMSNDIDRA-UHFFFAOYSA-M
MW1539.08 g/mol
LogP18.51
Rot. Bonds17

About (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium;bromide

(4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium;bromide (PubChem CID 165032181) has the molecular formula C91H112BrFN3O4S4+3 and a molecular weight of 1539.08 g/mol. Its IUPAC name is (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium;bromide.

Molecular Properties

Compound Name(4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium;bromide
PubChem CID165032181
Molecular FormulaC91H112BrFN3O4S4+3
Molecular Weight1539.08 g/mol
Exact Mass1536.67
IUPAC Name(4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium;bromide
SMILESC.CC1CCCCC1.CN(CCO)CCO.COc1ccc(C2=NC=CC2)c(F)c1.Cn1cc([S+]2CCCC2)c2ccccc21.O=C(C[S+]1CCCC1)c1ccccc1.[Br-].c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25S.C18H15S.C13H16NS.C12H15OS.C11H10FNO.C7H14.C5H13NO2.CH4.BrH/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-14-8-4-5-9(10(12)7-8)11-3-2-6-13-11;1-7-5-3-2-4-6-7;1-6(2-4-7)3-5-8;;/h2-3,6-9,12-20H,1,4-5,10-11H2;1-15H;2-3,6-7,10H,4-5,8-9H2,1H3;1-3,6-7H,4-5,8-10H2;2,4-7H,3H2,1H3;7H,2-6H2,1H3;7-8H,2-5H2,1H3;1H4;1H/q4*+1;;;;;/p-1
InChIKeyUWBMCOMSNDIDRA-UHFFFAOYSA-M
XLogP18.51
TPSA87.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001539.08
LogP ≤ 518.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium;bromide?
The IUPAC name of (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium;bromide (CID 165032181) is (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium;bromide.
What is the SMILES notation for (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium;bromide?
The canonical SMILES for (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium;bromide is C.CC1CCCCC1.CN(CCO)CCO.COc1ccc(C2=NC=CC2)c(F)c1.Cn1cc([S+]2CCCC2)c2ccccc21.O=C(C[S+]1CCCC1)c1ccccc1.[Br-].c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium;bromide?
The InChIKey is UWBMCOMSNDIDRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25S.C18H15S.C13H16NS.C12H15OS.C11H10FNO.C7H14.C5H13NO2.CH4.BrH/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-14-8-4-5-9(10(12)7-8)11-3-2-6-13-11;1-7-5-3-2-4-6-7;1-6(2-4-7)3-5-8;;/h2-3,6-9,12-20H,1,4-5,10-11H2;1-15H;2-3,6-7,10H,4-5,8-9H2,1H3;1-3,6-7H,4-5,8-10H2;2,4-7H,3H2,1H3;7H,2-6H2,1H3;7-8H,2-5H2,1H3;1H4;1H/q4*+1;;;;;/p-1.
What are the key properties of (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium;bromide?
(4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium;bromide has a molecular weight of 1539.08 g/mol, XLogP of 18.51, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium;bromide is sourced from PubChem (CID 165032181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).