benzylidene(dichloro)ruthenium;4,5-dimethyl-3-[(1R,4S)-2,4,6-trimethylcyclohex-2-en-1-yl]-2H-1,3-thiazol-2-ide;tricyclohexylphosphanium

C39H62Cl2NPRuS — CID 59364894

IUPACbenzylidene(dichloro)ruthenium;4,5-dimethyl-3-[(1R,4S)-2,4,6-trimethylcyclohex-2-en-1-yl]-2H-1,3-thiazol-2-ide;tricyclohexylphosphanium
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC1=C[C@@H](C)CC(C)[C@H]1N1[CH-]SC(C)=C1C.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/C18H33P.C14H22NS.C7H6.2ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-6-10(2)14(11(3)7-9)15-8-16-13(5)12(15)4;1-7-5-3-2-4-6-7;;;/h16-18H,1-15H2;6,8-9,11,14H,7H2,1-5H3;1-6H;2*1H;/q;-1;;;;+2/p-1/t;9-,11?,14+;;;;/m.1..../s1
InChIKeyYPZFYKCBNCSGNT-WNRKDZRXSA-M
MW779.95 g/mol
LogP13.36
Rot. Bonds5

About benzylidene(dichloro)ruthenium;4,5-dimethyl-3-[(1R,4S)-2,4,6-trimethylcyclohex-2-en-1-yl]-2H-1,3-thiazol-2-ide;tricyclohexylphosphanium

benzylidene(dichloro)ruthenium;4,5-dimethyl-3-[(1R,4S)-2,4,6-trimethylcyclohex-2-en-1-yl]-2H-1,3-thiazol-2-ide;tricyclohexylphosphanium (PubChem CID 59364894) has the molecular formula C39H62Cl2NPRuS and a molecular weight of 779.95 g/mol. Its IUPAC name is benzylidene(dichloro)ruthenium;4,5-dimethyl-3-[(1R,4S)-2,4,6-trimethylcyclohex-2-en-1-yl]-2H-1,3-thiazol-2-ide;tricyclohexylphosphanium.

Molecular Properties

Compound Namebenzylidene(dichloro)ruthenium;4,5-dimethyl-3-[(1R,4S)-2,4,6-trimethylcyclohex-2-en-1-yl]-2H-1,3-thiazol-2-ide;tricyclohexylphosphanium
PubChem CID59364894
Molecular FormulaC39H62Cl2NPRuS
Molecular Weight779.95 g/mol
Exact Mass779.28
IUPAC Namebenzylidene(dichloro)ruthenium;4,5-dimethyl-3-[(1R,4S)-2,4,6-trimethylcyclohex-2-en-1-yl]-2H-1,3-thiazol-2-ide;tricyclohexylphosphanium
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC1=C[C@@H](C)CC(C)[C@H]1N1[CH-]SC(C)=C1C.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/C18H33P.C14H22NS.C7H6.2ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-6-10(2)14(11(3)7-9)15-8-16-13(5)12(15)4;1-7-5-3-2-4-6-7;;;/h16-18H,1-15H2;6,8-9,11,14H,7H2,1-5H3;1-6H;2*1H;/q;-1;;;;+2/p-1/t;9-,11?,14+;;;;/m.1..../s1
InChIKeyYPZFYKCBNCSGNT-WNRKDZRXSA-M
XLogP13.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.95
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzylidene(dichloro)ruthenium;carbanide;tricyclohexylphosphanium
CID 22899065
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CID 20682587
benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;methane;tricyclohexylphosphanium
CID 161205755
benzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium
CID 59130198
benzylidene(dichloro)ruthenium;1,3-dipropylimidazolidin-2-ide;tricyclohexylphosphanium
CID 58905757
benzylidene(dichloro)ruthenium;2,5-bis(2,4,6-trimethylphenyl)pyrrolidin-1-ide;tricyclohexylphosphanium
CID 59656595
benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium)
CID 162127718
benzylidene(dichloro)ruthenium;1,3-dichloro-2H-imidazol-2-ide;1,3-dicyclohexyl-2H-imidazol-2-ide
CID 58984075
benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide
CID 21029728
dichloro(phenylselanylmethylidene)ruthenium;bis(tricyclohexylphosphanium)
CID 134975143
bis(benzylidene(dichloro)ruthenium);bis(dicyclohexyl(morpholin-4-yl)phosphanium);methane;4-methylmorpholine;oxolane;bis(triphenylphosphanium)
CID 158563190
benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);chlorocopper;dichloro-[(N-methylsulfonylanilino)methylidene]ruthenium;N-ethenyl-N-phenylmethanesulfonamide;tricyclohexylphosphanium
CID 160794284

Frequently Asked Questions

What is the IUPAC name of benzylidene(dichloro)ruthenium;4,5-dimethyl-3-[(1R,4S)-2,4,6-trimethylcyclohex-2-en-1-yl]-2H-1,3-thiazol-2-ide;tricyclohexylphosphanium?
The IUPAC name of benzylidene(dichloro)ruthenium;4,5-dimethyl-3-[(1R,4S)-2,4,6-trimethylcyclohex-2-en-1-yl]-2H-1,3-thiazol-2-ide;tricyclohexylphosphanium (CID 59364894) is benzylidene(dichloro)ruthenium;4,5-dimethyl-3-[(1R,4S)-2,4,6-trimethylcyclohex-2-en-1-yl]-2H-1,3-thiazol-2-ide;tricyclohexylphosphanium.
What is the SMILES notation for benzylidene(dichloro)ruthenium;4,5-dimethyl-3-[(1R,4S)-2,4,6-trimethylcyclohex-2-en-1-yl]-2H-1,3-thiazol-2-ide;tricyclohexylphosphanium?
The canonical SMILES for benzylidene(dichloro)ruthenium;4,5-dimethyl-3-[(1R,4S)-2,4,6-trimethylcyclohex-2-en-1-yl]-2H-1,3-thiazol-2-ide;tricyclohexylphosphanium is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC1=C[C@@H](C)CC(C)[C@H]1N1[CH-]SC(C)=C1C.Cl[Ru](Cl)=Cc1ccccc1.
What is the InChIKey of benzylidene(dichloro)ruthenium;4,5-dimethyl-3-[(1R,4S)-2,4,6-trimethylcyclohex-2-en-1-yl]-2H-1,3-thiazol-2-ide;tricyclohexylphosphanium?
The InChIKey is YPZFYKCBNCSGNT-WNRKDZRXSA-M. The full InChI is InChI=1S/C18H33P.C14H22NS.C7H6.2ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-6-10(2)14(11(3)7-9)15-8-16-13(5)12(15)4;1-7-5-3-2-4-6-7;;;/h16-18H,1-15H2;6,8-9,11,14H,7H2,1-5H3;1-6H;2*1H;/q;-1;;;;+2/p-1/t;9-,11?,14+;;;;/m.1..../s1.
What are the key properties of benzylidene(dichloro)ruthenium;4,5-dimethyl-3-[(1R,4S)-2,4,6-trimethylcyclohex-2-en-1-yl]-2H-1,3-thiazol-2-ide;tricyclohexylphosphanium?
benzylidene(dichloro)ruthenium;4,5-dimethyl-3-[(1R,4S)-2,4,6-trimethylcyclohex-2-en-1-yl]-2H-1,3-thiazol-2-ide;tricyclohexylphosphanium has a molecular weight of 779.95 g/mol, XLogP of 13.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene(dichloro)ruthenium;4,5-dimethyl-3-[(1R,4S)-2,4,6-trimethylcyclohex-2-en-1-yl]-2H-1,3-thiazol-2-ide;tricyclohexylphosphanium is sourced from PubChem (CID 59364894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).