benzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium

C47H69Cl2N2PRu — CID 59130198

IUPACbenzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.Cl[Ru](Cl)=Cc1ccccc1.[CH2-]C1N(c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C
InChIInChI=1S/C22H29N2.C18H33P.C7H6.2ClH.Ru/c1-14-10-16(3)21(17(4)11-14)23-8-9-24(20(23)7)22-18(5)12-15(2)13-19(22)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;;;/h10-13,20H,7-9H2,1-6H3;16-18H,1-15H2;1-6H;2*1H;/q-1;;;;;+2/p-1
InChIKeyVOKBLKYOEIQQAP-UHFFFAOYSA-M
MW865.03 g/mol
LogP13.99
Rot. Bonds6

About benzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium

benzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium (PubChem CID 59130198) has the molecular formula C47H69Cl2N2PRu and a molecular weight of 865.03 g/mol. Its IUPAC name is benzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium.

Molecular Properties

Compound Namebenzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium
PubChem CID59130198
Molecular FormulaC47H69Cl2N2PRu
Molecular Weight865.03 g/mol
Exact Mass864.36
IUPAC Namebenzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.Cl[Ru](Cl)=Cc1ccccc1.[CH2-]C1N(c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C
InChIInChI=1S/C22H29N2.C18H33P.C7H6.2ClH.Ru/c1-14-10-16(3)21(17(4)11-14)23-8-9-24(20(23)7)22-18(5)12-15(2)13-19(22)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;;;/h10-13,20H,7-9H2,1-6H3;16-18H,1-15H2;1-6H;2*1H;/q-1;;;;;+2/p-1
InChIKeyVOKBLKYOEIQQAP-UHFFFAOYSA-M
XLogP13.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.03
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium?
The IUPAC name of benzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium (CID 59130198) is benzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium.
What is the SMILES notation for benzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium?
The canonical SMILES for benzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.Cl[Ru](Cl)=Cc1ccccc1.[CH2-]C1N(c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C.
What is the InChIKey of benzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium?
The InChIKey is VOKBLKYOEIQQAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H29N2.C18H33P.C7H6.2ClH.Ru/c1-14-10-16(3)21(17(4)11-14)23-8-9-24(20(23)7)22-18(5)12-15(2)13-19(22)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;;;/h10-13,20H,7-9H2,1-6H3;16-18H,1-15H2;1-6H;2*1H;/q-1;;;;;+2/p-1.
What are the key properties of benzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium?
benzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium has a molecular weight of 865.03 g/mol, XLogP of 13.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium is sourced from PubChem (CID 59130198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).