1,5-dicyclohexyl-3-hexan-3-yl-2-methoxybenzene;(5-methoxy-2-methylphenyl)-bis(3-methoxyphenyl)sulfanium;1,1,2,2,3-pentafluoropropane-1,3-dithiol

C50H66F5O4S3+ — CID 144690517

IUPAC1,5-dicyclohexyl-3-hexan-3-yl-2-methoxybenzene;(5-methoxy-2-methylphenyl)-bis(3-methoxyphenyl)sulfanium;1,1,2,2,3-pentafluoropropane-1,3-dithiol
SMILESCCCC(CC)c1cc(C2CCCCC2)cc(C2CCCCC2)c1OC.COc1cccc([S+](c2cccc(OC)c2)c2cc(OC)ccc2C)c1.FC(S)C(F)(F)C(F)(F)S
InChIInChI=1S/C25H40O.C22H23O3S.C3H3F5S2/c1-4-12-19(5-2)23-17-22(20-13-8-6-9-14-20)18-24(25(23)26-3)21-15-10-7-11-16-21;1-16-11-12-19(25-4)15-22(16)26(20-9-5-7-17(13-20)23-2)21-10-6-8-18(14-21)24-3;4-1(9)2(5,6)3(7,8)10/h17-21H,4-16H2,1-3H3;5-15H,1-4H3;1,9-10H/q;+1;
InChIKeyGVFSKILIAORDDE-UHFFFAOYSA-N
MW922.26 g/mol
LogP15.57
Rot. Bonds15

About 1,5-dicyclohexyl-3-hexan-3-yl-2-methoxybenzene;(5-methoxy-2-methylphenyl)-bis(3-methoxyphenyl)sulfanium;1,1,2,2,3-pentafluoropropane-1,3-dithiol

1,5-dicyclohexyl-3-hexan-3-yl-2-methoxybenzene;(5-methoxy-2-methylphenyl)-bis(3-methoxyphenyl)sulfanium;1,1,2,2,3-pentafluoropropane-1,3-dithiol (PubChem CID 144690517) has the molecular formula C50H66F5O4S3+ and a molecular weight of 922.26 g/mol. Its IUPAC name is 1,5-dicyclohexyl-3-hexan-3-yl-2-methoxybenzene;(5-methoxy-2-methylphenyl)-bis(3-methoxyphenyl)sulfanium;1,1,2,2,3-pentafluoropropane-1,3-dithiol.

Molecular Properties

Compound Name1,5-dicyclohexyl-3-hexan-3-yl-2-methoxybenzene;(5-methoxy-2-methylphenyl)-bis(3-methoxyphenyl)sulfanium;1,1,2,2,3-pentafluoropropane-1,3-dithiol
PubChem CID144690517
Molecular FormulaC50H66F5O4S3+
Molecular Weight922.26 g/mol
Exact Mass921.40
IUPAC Name1,5-dicyclohexyl-3-hexan-3-yl-2-methoxybenzene;(5-methoxy-2-methylphenyl)-bis(3-methoxyphenyl)sulfanium;1,1,2,2,3-pentafluoropropane-1,3-dithiol
SMILESCCCC(CC)c1cc(C2CCCCC2)cc(C2CCCCC2)c1OC.COc1cccc([S+](c2cccc(OC)c2)c2cc(OC)ccc2C)c1.FC(S)C(F)(F)C(F)(F)S
InChIInChI=1S/C25H40O.C22H23O3S.C3H3F5S2/c1-4-12-19(5-2)23-17-22(20-13-8-6-9-14-20)18-24(25(23)26-3)21-15-10-7-11-16-21;1-16-11-12-19(25-4)15-22(16)26(20-9-5-7-17(13-20)23-2)21-10-6-8-18(14-21)24-3;4-1(9)2(5,6)3(7,8)10/h17-21H,4-16H2,1-3H3;5-15H,1-4H3;1,9-10H/q;+1;
InChIKeyGVFSKILIAORDDE-UHFFFAOYSA-N
XLogP15.57
TPSA36.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.26
LogP ≤ 515.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-Fluorophenyl)-7-methoxy-3-methyl-4-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-2,4-dihydrothiochromene
CID 22033242
3-(4-Fluorophenyl)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene
CID 22033275
7-Methoxy-3-(4-methoxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene
CID 22033394
(3-Methoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23133143
3-(4-Fluorophenyl)-7-methoxy-2,3-dimethyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene
CID 53748136
(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]propyl]-2,4-dihydrothiochromene
CID 58666066
2-[2-Fluoro-4-[5-fluoro-2-[4-fluoro-2-[3-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene
CID 68089253
2-[3-Fluoro-4-[5-fluoro-2-[4-fluoro-2-[2-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene
CID 68932844
1-(Ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene
CID 87918712
1-(Ethoxymethoxy)-2-[3-[3-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene
CID 87918713
7-Methoxy-3-(4-methoxyphenyl)-3-methyl-4-(13,13,14,14,14-pentafluorotetradecyl)-2,4-dihydrothiochromene
CID 88205975
4-[(4-Fluorophenyl)sulfanylmethyl]-1-methoxy-2-(3-methylphenyl)benzene
CID 90305016

Frequently Asked Questions

What is the IUPAC name of 1,5-dicyclohexyl-3-hexan-3-yl-2-methoxybenzene;(5-methoxy-2-methylphenyl)-bis(3-methoxyphenyl)sulfanium;1,1,2,2,3-pentafluoropropane-1,3-dithiol?
The IUPAC name of 1,5-dicyclohexyl-3-hexan-3-yl-2-methoxybenzene;(5-methoxy-2-methylphenyl)-bis(3-methoxyphenyl)sulfanium;1,1,2,2,3-pentafluoropropane-1,3-dithiol (CID 144690517) is 1,5-dicyclohexyl-3-hexan-3-yl-2-methoxybenzene;(5-methoxy-2-methylphenyl)-bis(3-methoxyphenyl)sulfanium;1,1,2,2,3-pentafluoropropane-1,3-dithiol.
What is the SMILES notation for 1,5-dicyclohexyl-3-hexan-3-yl-2-methoxybenzene;(5-methoxy-2-methylphenyl)-bis(3-methoxyphenyl)sulfanium;1,1,2,2,3-pentafluoropropane-1,3-dithiol?
The canonical SMILES for 1,5-dicyclohexyl-3-hexan-3-yl-2-methoxybenzene;(5-methoxy-2-methylphenyl)-bis(3-methoxyphenyl)sulfanium;1,1,2,2,3-pentafluoropropane-1,3-dithiol is CCCC(CC)c1cc(C2CCCCC2)cc(C2CCCCC2)c1OC.COc1cccc([S+](c2cccc(OC)c2)c2cc(OC)ccc2C)c1.FC(S)C(F)(F)C(F)(F)S.
What is the InChIKey of 1,5-dicyclohexyl-3-hexan-3-yl-2-methoxybenzene;(5-methoxy-2-methylphenyl)-bis(3-methoxyphenyl)sulfanium;1,1,2,2,3-pentafluoropropane-1,3-dithiol?
The InChIKey is GVFSKILIAORDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O.C22H23O3S.C3H3F5S2/c1-4-12-19(5-2)23-17-22(20-13-8-6-9-14-20)18-24(25(23)26-3)21-15-10-7-11-16-21;1-16-11-12-19(25-4)15-22(16)26(20-9-5-7-17(13-20)23-2)21-10-6-8-18(14-21)24-3;4-1(9)2(5,6)3(7,8)10/h17-21H,4-16H2,1-3H3;5-15H,1-4H3;1,9-10H/q;+1;.
What are the key properties of 1,5-dicyclohexyl-3-hexan-3-yl-2-methoxybenzene;(5-methoxy-2-methylphenyl)-bis(3-methoxyphenyl)sulfanium;1,1,2,2,3-pentafluoropropane-1,3-dithiol?
1,5-dicyclohexyl-3-hexan-3-yl-2-methoxybenzene;(5-methoxy-2-methylphenyl)-bis(3-methoxyphenyl)sulfanium;1,1,2,2,3-pentafluoropropane-1,3-dithiol has a molecular weight of 922.26 g/mol, XLogP of 15.57, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dicyclohexyl-3-hexan-3-yl-2-methoxybenzene;(5-methoxy-2-methylphenyl)-bis(3-methoxyphenyl)sulfanium;1,1,2,2,3-pentafluoropropane-1,3-dithiol is sourced from PubChem (CID 144690517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).