[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(ethoxymethylidene)ruthenium;tricyclopentylphosphanium

C39H60Cl2N2OPRu+ — CID 87256901

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(ethoxymethylidene)ruthenium;tricyclopentylphosphanium
SMILESC1CCC([PH+](C2CCCC2)C2CCCC2)C1.CCOC=[Ru](Cl)(Cl)=C1N(c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C
InChIInChI=1S/C21H26N2.C15H27P.C3H6O.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;1-2-8-13(7-1)16(14-9-3-4-10-14)15-11-5-6-12-15;1-3-4-2;;;/h9-12H,7-8H2,1-6H3;13-15H,1-12H2;2H,3H2,1H3;2*1H;/q;;;;;+2/p-1
InChIKeyICNNVSMBIJVFGU-UHFFFAOYSA-M
MW775.87 g/mol
LogP11.24
Rot. Bonds7

About [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(ethoxymethylidene)ruthenium;tricyclopentylphosphanium

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(ethoxymethylidene)ruthenium;tricyclopentylphosphanium (PubChem CID 87256901) has the molecular formula C39H60Cl2N2OPRu+ and a molecular weight of 775.87 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(ethoxymethylidene)ruthenium;tricyclopentylphosphanium.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(ethoxymethylidene)ruthenium;tricyclopentylphosphanium
PubChem CID87256901
Molecular FormulaC39H60Cl2N2OPRu+
Molecular Weight775.87 g/mol
Exact Mass775.29
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(ethoxymethylidene)ruthenium;tricyclopentylphosphanium
SMILESC1CCC([PH+](C2CCCC2)C2CCCC2)C1.CCOC=[Ru](Cl)(Cl)=C1N(c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C
InChIInChI=1S/C21H26N2.C15H27P.C3H6O.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;1-2-8-13(7-1)16(14-9-3-4-10-14)15-11-5-6-12-15;1-3-4-2;;;/h9-12H,7-8H2,1-6H3;13-15H,1-12H2;2H,3H2,1H3;2*1H;/q;;;;;+2/p-1
InChIKeyICNNVSMBIJVFGU-UHFFFAOYSA-M
XLogP11.24
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.87
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(ethoxymethylidene)ruthenium;tricyclopentylphosphanium?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(ethoxymethylidene)ruthenium;tricyclopentylphosphanium (CID 87256901) is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(ethoxymethylidene)ruthenium;tricyclopentylphosphanium.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(ethoxymethylidene)ruthenium;tricyclopentylphosphanium?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(ethoxymethylidene)ruthenium;tricyclopentylphosphanium is C1CCC([PH+](C2CCCC2)C2CCCC2)C1.CCOC=[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-(ethoxymethylidene)ruthenium;tricyclopentylphosphanium?
The InChIKey is ICNNVSMBIJVFGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26N2.C15H27P.C3H6O.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;1-2-8-13(7-1)16(14-9-3-4-10-14)15-11-5-6-12-15;1-3-4-2;;;/h9-12H,7-8H2,1-6H3;13-15H,1-12H2;2H,3H2,1H3;2*1H;/q;;;;;+2/p-1.
What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(ethoxymethylidene)ruthenium;tricyclopentylphosphanium?
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(ethoxymethylidene)ruthenium;tricyclopentylphosphanium has a molecular weight of 775.87 g/mol, XLogP of 11.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(ethoxymethylidene)ruthenium;tricyclopentylphosphanium is sourced from PubChem (CID 87256901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).