[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphane

C44H67Cl2N2PRu — CID 11343397

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphane
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(C)=CC=[Ru](Cl)(Cl)=C1N(c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C
InChIInChI=1S/C21H26N2.C18H33P.C5H8.2ClH.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;1-4-5(2)3;;;/h9-12H,7-8H2,1-6H3;16-18H,1-15H2;1,4H,2-3H3;2*1H;/q;;;;;+2/p-2
InChIKeyLCOFYVWULBZOTA-UHFFFAOYSA-L
MW826.98 g/mol
LogP13.65
Rot. Bonds6

About [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphane

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphane (PubChem CID 11343397) has the molecular formula C44H67Cl2N2PRu and a molecular weight of 826.98 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphane.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphane
PubChem CID11343397
Molecular FormulaC44H67Cl2N2PRu
Molecular Weight826.98 g/mol
Exact Mass826.35
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphane
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(C)=CC=[Ru](Cl)(Cl)=C1N(c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C
InChIInChI=1S/C21H26N2.C18H33P.C5H8.2ClH.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;1-4-5(2)3;;;/h9-12H,7-8H2,1-6H3;16-18H,1-15H2;1,4H,2-3H3;2*1H;/q;;;;;+2/p-2
InChIKeyLCOFYVWULBZOTA-UHFFFAOYSA-L
XLogP13.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.98
LogP ≤ 513.65
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 [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphane?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphane (CID 11343397) is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphane.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphane?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphane is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(C)=CC=[Ru](Cl)(Cl)=C1N(c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C.
What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphane?
The InChIKey is LCOFYVWULBZOTA-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C18H33P.C5H8.2ClH.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;1-4-5(2)3;;;/h9-12H,7-8H2,1-6H3;16-18H,1-15H2;1,4H,2-3H3;2*1H;/q;;;;;+2/p-2.
What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphane?
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphane has a molecular weight of 826.98 g/mol, XLogP of 13.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphane is sourced from PubChem (CID 11343397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).