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

C46H63Cl2N2PRu — CID 11007385

IUPACbenzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(-n2ccn(-c3c(C)cc(C)cc3C)c2=[Ru](Cl)(Cl)=Cc2ccccc2)c(C)c1
InChIInChI=1S/C21H24N2.C18H33P.C7H6.2ClH.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;;;/h7-12H,1-6H3;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2
InChIKeyBCZBGYMZIGQANR-UHFFFAOYSA-L
MW846.97 g/mol
LogP14.43
Rot. Bonds6

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

benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane (PubChem CID 11007385) has the molecular formula C46H63Cl2N2PRu and a molecular weight of 846.97 g/mol. Its IUPAC name is benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane.

Molecular Properties

Compound Namebenzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane
PubChem CID11007385
Molecular FormulaC46H63Cl2N2PRu
Molecular Weight846.97 g/mol
Exact Mass846.31
IUPAC Namebenzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(-n2ccn(-c3c(C)cc(C)cc3C)c2=[Ru](Cl)(Cl)=Cc2ccccc2)c(C)c1
InChIInChI=1S/C21H24N2.C18H33P.C7H6.2ClH.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;;;/h7-12H,1-6H3;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2
InChIKeyBCZBGYMZIGQANR-UHFFFAOYSA-L
XLogP14.43
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.97
LogP ≤ 514.43
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(2,4,6-trimethylphenyl)imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane?
The IUPAC name of benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane (CID 11007385) is benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane.
What is the SMILES notation for benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane?
The canonical SMILES for benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(-n2ccn(-c3c(C)cc(C)cc3C)c2=[Ru](Cl)(Cl)=Cc2ccccc2)c(C)c1.
What is the InChIKey of benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane?
The InChIKey is BCZBGYMZIGQANR-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H24N2.C18H33P.C7H6.2ClH.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;;;/h7-12H,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)imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane?
benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane has a molecular weight of 846.97 g/mol, XLogP of 14.43, 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)imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane is sourced from PubChem (CID 11007385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).