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'}

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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).