benzylidene(dichloro)ruthenium;1-[(1R)-1-phenylethyl]-3-[(1S)-1-phenylethyl]-2H-imidazol-2-ide;tricyclohexylphosphanium

C44H61Cl2N2PRu — CID 161393364

IUPACbenzylidene(dichloro)ruthenium;1-[(1R)-1-phenylethyl]-3-[(1S)-1-phenylethyl]-2H-imidazol-2-ide;tricyclohexylphosphanium
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C[C@H](c1ccccc1)N1C=CN([C@@H](C)c2ccccc2)[CH-]1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/C19H21N2.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;;;/h3-17H,1-2H3;16-18H,1-15H2;1-6H;2*1H;/q-1;;;;;+2/p-1/t16-,17+;;;;;
InChIKeyJILFPXSASUBTRH-ZSFFHWGOSA-M
MW820.94 g/mol
LogP13.68
Rot. Bonds8

About benzylidene(dichloro)ruthenium;1-[(1R)-1-phenylethyl]-3-[(1S)-1-phenylethyl]-2H-imidazol-2-ide;tricyclohexylphosphanium

benzylidene(dichloro)ruthenium;1-[(1R)-1-phenylethyl]-3-[(1S)-1-phenylethyl]-2H-imidazol-2-ide;tricyclohexylphosphanium (PubChem CID 161393364) has the molecular formula C44H61Cl2N2PRu and a molecular weight of 820.94 g/mol. Its IUPAC name is benzylidene(dichloro)ruthenium;1-[(1R)-1-phenylethyl]-3-[(1S)-1-phenylethyl]-2H-imidazol-2-ide;tricyclohexylphosphanium.

Molecular Properties

Compound Namebenzylidene(dichloro)ruthenium;1-[(1R)-1-phenylethyl]-3-[(1S)-1-phenylethyl]-2H-imidazol-2-ide;tricyclohexylphosphanium
PubChem CID161393364
Molecular FormulaC44H61Cl2N2PRu
Molecular Weight820.94 g/mol
Exact Mass820.30
IUPAC Namebenzylidene(dichloro)ruthenium;1-[(1R)-1-phenylethyl]-3-[(1S)-1-phenylethyl]-2H-imidazol-2-ide;tricyclohexylphosphanium
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C[C@H](c1ccccc1)N1C=CN([C@@H](C)c2ccccc2)[CH-]1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/C19H21N2.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;;;/h3-17H,1-2H3;16-18H,1-15H2;1-6H;2*1H;/q-1;;;;;+2/p-1/t16-,17+;;;;;
InChIKeyJILFPXSASUBTRH-ZSFFHWGOSA-M
XLogP13.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.94
LogP ≤ 513.68
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;1-[(1R)-1-phenylethyl]-3-[(1S)-1-phenylethyl]-2H-imidazol-2-ide;tricyclohexylphosphanium?
The IUPAC name of benzylidene(dichloro)ruthenium;1-[(1R)-1-phenylethyl]-3-[(1S)-1-phenylethyl]-2H-imidazol-2-ide;tricyclohexylphosphanium (CID 161393364) is benzylidene(dichloro)ruthenium;1-[(1R)-1-phenylethyl]-3-[(1S)-1-phenylethyl]-2H-imidazol-2-ide;tricyclohexylphosphanium.
What is the SMILES notation for benzylidene(dichloro)ruthenium;1-[(1R)-1-phenylethyl]-3-[(1S)-1-phenylethyl]-2H-imidazol-2-ide;tricyclohexylphosphanium?
The canonical SMILES for benzylidene(dichloro)ruthenium;1-[(1R)-1-phenylethyl]-3-[(1S)-1-phenylethyl]-2H-imidazol-2-ide;tricyclohexylphosphanium is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C[C@H](c1ccccc1)N1C=CN([C@@H](C)c2ccccc2)[CH-]1.Cl[Ru](Cl)=Cc1ccccc1.
What is the InChIKey of benzylidene(dichloro)ruthenium;1-[(1R)-1-phenylethyl]-3-[(1S)-1-phenylethyl]-2H-imidazol-2-ide;tricyclohexylphosphanium?
The InChIKey is JILFPXSASUBTRH-ZSFFHWGOSA-M. The full InChI is InChI=1S/C19H21N2.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;;;/h3-17H,1-2H3;16-18H,1-15H2;1-6H;2*1H;/q-1;;;;;+2/p-1/t16-,17+;;;;;.
What are the key properties of benzylidene(dichloro)ruthenium;1-[(1R)-1-phenylethyl]-3-[(1S)-1-phenylethyl]-2H-imidazol-2-ide;tricyclohexylphosphanium?
benzylidene(dichloro)ruthenium;1-[(1R)-1-phenylethyl]-3-[(1S)-1-phenylethyl]-2H-imidazol-2-ide;tricyclohexylphosphanium has a molecular weight of 820.94 g/mol, XLogP of 13.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene(dichloro)ruthenium;1-[(1R)-1-phenylethyl]-3-[(1S)-1-phenylethyl]-2H-imidazol-2-ide;tricyclohexylphosphanium is sourced from PubChem (CID 161393364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).