benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane

C46H65Br2N2PRu — CID 87698472

IUPACbenzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Br)(Br)=Cc2ccccc2)c(C)c1
InChIInChI=1S/C21H26N2.C18H33P.C7H6.2BrH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;;;/h9-12H,7-8H2,1-6H3;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2
InChIKeyPKYMXWZBWSEIFQ-UHFFFAOYSA-L
MW937.89 g/mol
LogP14.04
Rot. Bonds6

About benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane

benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane (PubChem CID 87698472) has the molecular formula C46H65Br2N2PRu and a molecular weight of 937.89 g/mol. Its IUPAC name is benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane.

Molecular Properties

Compound Namebenzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane
PubChem CID87698472
Molecular FormulaC46H65Br2N2PRu
Molecular Weight937.89 g/mol
Exact Mass936.23
IUPAC Namebenzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Br)(Br)=Cc2ccccc2)c(C)c1
InChIInChI=1S/C21H26N2.C18H33P.C7H6.2BrH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;;;/h9-12H,7-8H2,1-6H3;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2
InChIKeyPKYMXWZBWSEIFQ-UHFFFAOYSA-L
XLogP14.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.89
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium)
CID 162127718
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane;dichloride
CID 46186636
CID 134991798
CID 134991798
[3-benzylidene-2-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane;dichlororuthenium;toluene
CID 159105378
benzylidene-dichloro-[1-hex-5-enyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]ruthenium;tricyclohexylphosphane
CID 11491310
[2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane
CID 159510451
benzylidene-dichloro-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-ylidene]ruthenium
CID 11297506
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane
CID 87699138
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-fluoren-9-ylideneruthenium;triphenylphosphane
CID 87635339
[2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]-1,3-dichlorocyclohexyl]-dicyclohexylphosphane;ruthenium
CID 175746135
dichloronickel;toluene;tricyclohexylphosphane
CID 174762533
[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane;dichloro(2-phenylethenylidene)ruthenium
CID 157049904

Frequently Asked Questions

What is the IUPAC name of benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane?
The IUPAC name of benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane (CID 87698472) is benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane.
What is the SMILES notation for benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane?
The canonical SMILES for benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Br)(Br)=Cc2ccccc2)c(C)c1.
What is the InChIKey of benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane?
The InChIKey is PKYMXWZBWSEIFQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C18H33P.C7H6.2BrH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;;;/h9-12H,7-8H2,1-6H3;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2.
What are the key properties of benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane?
benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane has a molecular weight of 937.89 g/mol, XLogP of 14.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane is sourced from PubChem (CID 87698472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).