benzylidene-[1,3-bis[(1R)-1-phenylethyl]imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane

C44H59Cl2N2PRu — CID 20598498

IUPACbenzylidene-[1,3-bis[(1R)-1-phenylethyl]imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C[C@H](c1ccccc1)n1ccn([C@H](C)c2ccccc2)c1=[Ru](Cl)(Cl)=Cc1ccccc1
InChIInChI=1S/C19H20N2.C18H33P.C7H6.2ClH.Ru/c1-16(18-9-5-3-6-10-18)20-13-14-21(15-20)17(2)19-11-7-4-8-12-19;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;;;/h3-14,16-17H,1-2H3;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2/t16-,17-;;;;;/m1...../s1
InChIKeyLEJOOOOTPCEGSJ-LDOKQJGJSA-L
MW818.92 g/mol
LogP13.82
Rot. Bonds8

About benzylidene-[1,3-bis[(1R)-1-phenylethyl]imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane

benzylidene-[1,3-bis[(1R)-1-phenylethyl]imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane (PubChem CID 20598498) has the molecular formula C44H59Cl2N2PRu and a molecular weight of 818.92 g/mol. Its IUPAC name is benzylidene-[1,3-bis[(1R)-1-phenylethyl]imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane.

Molecular Properties

Compound Namebenzylidene-[1,3-bis[(1R)-1-phenylethyl]imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane
PubChem CID20598498
Molecular FormulaC44H59Cl2N2PRu
Molecular Weight818.92 g/mol
Exact Mass818.28
IUPAC Namebenzylidene-[1,3-bis[(1R)-1-phenylethyl]imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C[C@H](c1ccccc1)n1ccn([C@H](C)c2ccccc2)c1=[Ru](Cl)(Cl)=Cc1ccccc1
InChIInChI=1S/C19H20N2.C18H33P.C7H6.2ClH.Ru/c1-16(18-9-5-3-6-10-18)20-13-14-21(15-20)17(2)19-11-7-4-8-12-19;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;;;/h3-14,16-17H,1-2H3;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2/t16-,17-;;;;;/m1...../s1
InChIKeyLEJOOOOTPCEGSJ-LDOKQJGJSA-L
XLogP13.82
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.92
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzylidene-[1,3-bis[(1R)-1-phenylethyl]imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzylidene-[1,3-bis[(1R)-1-naphthalen-1-ylethyl]imidazol-2-ylidene]-dichlororuthenium
CID 20598497
benzylidene-dichloro-[1-hex-5-enyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]ruthenium;tricyclohexylphosphane
CID 11491310
benzylidene(chloro)ruthenium;tricyclohexylphosphane
CID 173136823
[3-benzylidene-2-[1,3-bis(1-phenylethyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane
CID 159819655
(2S,5R)-2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine
CID 10976568
benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane
CID 87698472
dichlororuthenium;methanidylbenzene;bis(tricyclohexylphosphane)
CID 11083370
dichloronickel;toluene;tricyclohexylphosphane
CID 174762533
benzylidene(tricyclohexyl)-λ5-phosphane;tricyclohexylphosphane;dihydrochloride
CID 173162409
(2-benzylidene-4,4-dichlorocyclohexyl)-dicyclohexylphosphane;ruthenium
CID 160502510
CID 15940426
CID 15940426
phosphane;tricyclohexylphosphane
CID 87084185

Frequently Asked Questions

What is the IUPAC name of benzylidene-[1,3-bis[(1R)-1-phenylethyl]imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane?
The IUPAC name of benzylidene-[1,3-bis[(1R)-1-phenylethyl]imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane (CID 20598498) is benzylidene-[1,3-bis[(1R)-1-phenylethyl]imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane.
What is the SMILES notation for benzylidene-[1,3-bis[(1R)-1-phenylethyl]imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane?
The canonical SMILES for benzylidene-[1,3-bis[(1R)-1-phenylethyl]imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C[C@H](c1ccccc1)n1ccn([C@H](C)c2ccccc2)c1=[Ru](Cl)(Cl)=Cc1ccccc1.
What is the InChIKey of benzylidene-[1,3-bis[(1R)-1-phenylethyl]imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane?
The InChIKey is LEJOOOOTPCEGSJ-LDOKQJGJSA-L. The full InChI is InChI=1S/C19H20N2.C18H33P.C7H6.2ClH.Ru/c1-16(18-9-5-3-6-10-18)20-13-14-21(15-20)17(2)19-11-7-4-8-12-19;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;;;/h3-14,16-17H,1-2H3;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2/t16-,17-;;;;;/m1...../s1.
What are the key properties of benzylidene-[1,3-bis[(1R)-1-phenylethyl]imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane?
benzylidene-[1,3-bis[(1R)-1-phenylethyl]imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane has a molecular weight of 818.92 g/mol, XLogP of 13.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene-[1,3-bis[(1R)-1-phenylethyl]imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane is sourced from PubChem (CID 20598498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).