butane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tricyclohexylphosphanium

C32H55ClOPRu — CID 59215317

IUPACbutane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tricyclohexylphosphanium
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)Oc1ccccc1/C=[Ru]/Cl.[CH2-]CCC
InChIInChI=1S/C18H33P.C10H12O.C4H9.ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)11-10-7-5-4-6-9(10)3;1-3-4-2;;/h16-18H,1-15H2;3-8H,1-2H3;1,3-4H2,2H3;1H;/q;;-1;;+1
InChIKeyVAKBYYIHJNYVEP-UHFFFAOYSA-N
MW623.29 g/mol
LogP10.68
Rot. Bonds7

About butane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tricyclohexylphosphanium

butane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tricyclohexylphosphanium (PubChem CID 59215317) has the molecular formula C32H55ClOPRu and a molecular weight of 623.29 g/mol. Its IUPAC name is butane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tricyclohexylphosphanium.

Molecular Properties

Compound Namebutane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tricyclohexylphosphanium
PubChem CID59215317
Molecular FormulaC32H55ClOPRu
Molecular Weight623.29 g/mol
Exact Mass623.27
IUPAC Namebutane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tricyclohexylphosphanium
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)Oc1ccccc1/C=[Ru]/Cl.[CH2-]CCC
InChIInChI=1S/C18H33P.C10H12O.C4H9.ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)11-10-7-5-4-6-9(10)3;1-3-4-2;;/h16-18H,1-15H2;3-8H,1-2H3;1,3-4H2,2H3;1H;/q;;-1;;+1
InChIKeyVAKBYYIHJNYVEP-UHFFFAOYSA-N
XLogP10.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.29
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

carbanide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;tricyclohexylphosphanium
CID 159473860
dichloro-[[2,5-di(propan-2-yloxy)phenyl]methylidene]ruthenium;tricyclohexylphosphanium
CID 59117453
chloro-[(2-ethoxyphenyl)methylidene]ruthenium
CID 58568266
dicyclohexyl-(1,2-dichlorocyclohexyl)-[(2-propan-2-yloxyphenyl)methylidene]-λ5-phosphane
CID 87100558
2-[[N-[(2-hydroxy-5-nitrophenyl)methyl]anilino]methyl]-4-nitrophenol;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);tricyclohexylphosphanium
CID 140711051
tetrakis(benzylidene(dichloro)ruthenium);bis(3-bromopyridine);cyclopentane;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tetrakis(tricyclohexylphosphanium);tris(1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide)
CID 160899597
carbanide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium
CID 20816790
benzylidene(dichloro)ruthenium;bis(1,3-bis(2-methylphenyl)imidazolidin-2-ide);1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;bis(dichloro(tricyclohexylphosphaniumylmethylidene)ruthenium);bis(tricyclohexylphosphanium)
CID 157447472
benzylidene(dichloro)ruthenium;tris(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-(3-phenylinden-1-ylidene)ruthenium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;bis(tricyclohexylphosphanium)
CID 162285742
2-chloro-3-(1-cyclohexylbutoxy)benzaldehyde
CID 87224674
benzylidene(dichloro)ruthenium;carbanide;tricyclohexylphosphanium
CID 22899065
3-chloro-1-(2-propan-2-yloxyphenyl)cycloheptene
CID 107383757

Frequently Asked Questions

What is the IUPAC name of butane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tricyclohexylphosphanium?
The IUPAC name of butane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tricyclohexylphosphanium (CID 59215317) is butane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tricyclohexylphosphanium.
What is the SMILES notation for butane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tricyclohexylphosphanium?
The canonical SMILES for butane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tricyclohexylphosphanium is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)Oc1ccccc1/C=[Ru]/Cl.[CH2-]CCC.
What is the InChIKey of butane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tricyclohexylphosphanium?
The InChIKey is VAKBYYIHJNYVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33P.C10H12O.C4H9.ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)11-10-7-5-4-6-9(10)3;1-3-4-2;;/h16-18H,1-15H2;3-8H,1-2H3;1,3-4H2,2H3;1H;/q;;-1;;+1.
What are the key properties of butane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tricyclohexylphosphanium?
butane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tricyclohexylphosphanium has a molecular weight of 623.29 g/mol, XLogP of 10.68, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tricyclohexylphosphanium is sourced from PubChem (CID 59215317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).