[2,3-dichloro-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;2-diphenylphosphanyl-N-(2-ethylsulfanylethyl)ethanamine;ruthenium(2+)

C39H34Cl2F9NP2RuS+2 — CID 158444274

IUPAC[2,3-dichloro-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;2-diphenylphosphanyl-N-(2-ethylsulfanylethyl)ethanamine;ruthenium(2+)
SMILESCCSCCNCCP(c1ccccc1)c1ccccc1.FC(F)(F)c1ccc(P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)c(Cl)c2Cl)cc1.[Ru+2]
InChIInChI=1S/C21H10Cl2F9P.C18H24NPS.Ru/c22-17-15(21(30,31)32)9-10-16(18(17)23)33(13-5-1-11(2-6-13)19(24,25)26)14-7-3-12(4-8-14)20(27,28)29;1-2-21-16-14-19-13-15-20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h1-10H;3-12,19H,2,13-16H2,1H3;/q;;+2
InChIKeyHDERWQCRKXTALH-UHFFFAOYSA-N
MW953.68 g/mol
LogP11.27
Rot. Bonds12

About [2,3-dichloro-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;2-diphenylphosphanyl-N-(2-ethylsulfanylethyl)ethanamine;ruthenium(2+)

[2,3-dichloro-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;2-diphenylphosphanyl-N-(2-ethylsulfanylethyl)ethanamine;ruthenium(2+) (PubChem CID 158444274) has the molecular formula C39H34Cl2F9NP2RuS+2 and a molecular weight of 953.68 g/mol. Its IUPAC name is [2,3-dichloro-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;2-diphenylphosphanyl-N-(2-ethylsulfanylethyl)ethanamine;ruthenium(2+).

Molecular Properties

Compound Name[2,3-dichloro-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;2-diphenylphosphanyl-N-(2-ethylsulfanylethyl)ethanamine;ruthenium(2+)
PubChem CID158444274
Molecular FormulaC39H34Cl2F9NP2RuS+2
Molecular Weight953.68 g/mol
Exact Mass953.02
IUPAC Name[2,3-dichloro-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;2-diphenylphosphanyl-N-(2-ethylsulfanylethyl)ethanamine;ruthenium(2+)
SMILESCCSCCNCCP(c1ccccc1)c1ccccc1.FC(F)(F)c1ccc(P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)c(Cl)c2Cl)cc1.[Ru+2]
InChIInChI=1S/C21H10Cl2F9P.C18H24NPS.Ru/c22-17-15(21(30,31)32)9-10-16(18(17)23)33(13-5-1-11(2-6-13)19(24,25)26)14-7-3-12(4-8-14)20(27,28)29;1-2-21-16-14-19-13-15-20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h1-10H;3-12,19H,2,13-16H2,1H3;/q;;+2
InChIKeyHDERWQCRKXTALH-UHFFFAOYSA-N
XLogP11.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.68
LogP ≤ 511.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloroethyl(diethyl)phosphane;2-diphenylphosphanyl-N-(2-ethylsulfanylethyl)ethanamine;ruthenium(2+)
CID 157329011
2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 104668531
2-diphenylphosphanyl-N-(2-diphenylphosphanylethyl)ethanamine;methylidyneoxidanium;ruthenium(2+);chloride
CID 170920405
[1-[2-bis[4-(trifluoromethyl)phenyl]phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis[4-(trifluoromethyl)phenyl]phosphane
CID 21470378
2-bis[3-(trifluoromethyl)phenyl]phosphanylethyl-diphenylphosphane
CID 13332989
bis[4-(trifluoromethyl)phenyl]phosphanylmethyl-bis[4-(trifluoromethyl)phenyl]phosphane
CID 90169485
N-benzhydryl-2-ethylsulfanylethanamine
CID 115635448
N-(2-ethylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxamide
CID 53328573
(4-methoxyphenyl)-[2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]phosphanyl]ethyl]-[4-(trifluoromethyl)phenyl]phosphane
CID 101475739
2-diphenylphosphanyl-N-[[6-(diphenylphosphanylmethyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)aniline
CID 139489613
dichloroiron;diphenyl(propyl)phosphane
CID 175149268
dichloronickel;bis(diphenyl(propyl)phosphane)
CID 87129784

Frequently Asked Questions

What is the IUPAC name of [2,3-dichloro-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;2-diphenylphosphanyl-N-(2-ethylsulfanylethyl)ethanamine;ruthenium(2+)?
The IUPAC name of [2,3-dichloro-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;2-diphenylphosphanyl-N-(2-ethylsulfanylethyl)ethanamine;ruthenium(2+) (CID 158444274) is [2,3-dichloro-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;2-diphenylphosphanyl-N-(2-ethylsulfanylethyl)ethanamine;ruthenium(2+).
What is the SMILES notation for [2,3-dichloro-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;2-diphenylphosphanyl-N-(2-ethylsulfanylethyl)ethanamine;ruthenium(2+)?
The canonical SMILES for [2,3-dichloro-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;2-diphenylphosphanyl-N-(2-ethylsulfanylethyl)ethanamine;ruthenium(2+) is CCSCCNCCP(c1ccccc1)c1ccccc1.FC(F)(F)c1ccc(P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)c(Cl)c2Cl)cc1.[Ru+2].
What is the InChIKey of [2,3-dichloro-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;2-diphenylphosphanyl-N-(2-ethylsulfanylethyl)ethanamine;ruthenium(2+)?
The InChIKey is HDERWQCRKXTALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2F9P.C18H24NPS.Ru/c22-17-15(21(30,31)32)9-10-16(18(17)23)33(13-5-1-11(2-6-13)19(24,25)26)14-7-3-12(4-8-14)20(27,28)29;1-2-21-16-14-19-13-15-20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h1-10H;3-12,19H,2,13-16H2,1H3;/q;;+2.
What are the key properties of [2,3-dichloro-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;2-diphenylphosphanyl-N-(2-ethylsulfanylethyl)ethanamine;ruthenium(2+)?
[2,3-dichloro-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;2-diphenylphosphanyl-N-(2-ethylsulfanylethyl)ethanamine;ruthenium(2+) has a molecular weight of 953.68 g/mol, XLogP of 11.27, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dichloro-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;2-diphenylphosphanyl-N-(2-ethylsulfanylethyl)ethanamine;ruthenium(2+) is sourced from PubChem (CID 158444274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).