dichloro-[(2-phenylmethoxy-3-propan-2-ylphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide

C40H48Cl2NORu- — CID 176633479

IUPACdichloro-[(2-phenylmethoxy-3-propan-2-ylphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide
SMILESCC(C)c1cccc(C=[Ru](Cl)Cl)c1OCc1ccccc1.CCc1cccc(CC)c1N1[CH-]C(C)(c2ccccc2)CC1(C)C
InChIInChI=1S/C23H30N.C17H18O.2ClH.Ru/c1-6-18-12-11-13-19(7-2)21(18)24-17-23(5,16-22(24,3)4)20-14-9-8-10-15-20;1-13(2)16-11-7-8-14(3)17(16)18-12-15-9-5-4-6-10-15;;;/h8-15,17H,6-7,16H2,1-5H3;3-11,13H,12H2,1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyWSBYQKHYRMUTKW-UHFFFAOYSA-L
MW730.81 g/mol
LogP11.38
Rot. Bonds9

About dichloro-[(2-phenylmethoxy-3-propan-2-ylphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide

dichloro-[(2-phenylmethoxy-3-propan-2-ylphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide (PubChem CID 176633479) has the molecular formula C40H48Cl2NORu- and a molecular weight of 730.81 g/mol. Its IUPAC name is dichloro-[(2-phenylmethoxy-3-propan-2-ylphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide.

Molecular Properties

Compound Namedichloro-[(2-phenylmethoxy-3-propan-2-ylphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide
PubChem CID176633479
Molecular FormulaC40H48Cl2NORu-
Molecular Weight730.81 g/mol
Exact Mass730.22
IUPAC Namedichloro-[(2-phenylmethoxy-3-propan-2-ylphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide
SMILESCC(C)c1cccc(C=[Ru](Cl)Cl)c1OCc1ccccc1.CCc1cccc(CC)c1N1[CH-]C(C)(c2ccccc2)CC1(C)C
InChIInChI=1S/C23H30N.C17H18O.2ClH.Ru/c1-6-18-12-11-13-19(7-2)21(18)24-17-23(5,16-22(24,3)4)20-14-9-8-10-15-20;1-13(2)16-11-7-8-14(3)17(16)18-12-15-9-5-4-6-10-15;;;/h8-15,17H,6-7,16H2,1-5H3;3-11,13H,12H2,1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyWSBYQKHYRMUTKW-UHFFFAOYSA-L
XLogP11.38
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.81
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide
CID 171726487
dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-4-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide
CID 171726507
carbanide;chlororuthenium(3+);(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;1-methanidyl-2-propan-2-yloxybenzene
CID 167496238
2-phenylmethoxy-1-propan-2-yl-3-[(E)-prop-1-enyl]benzene
CID 168954401
CID 58568218
CID 58568218
carbanide;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;2,2,4-trimethyl-1-(2-methyl-6-propan-2-ylphenyl)-4-[4-(2-methylpropyl)phenyl]pyrrolidin-5-ide
CID 170637340
1-(2-phenylmethoxy-3-propan-2-ylphenyl)ethanol
CID 170547313
(2S)-2-(2-phenylmethoxy-3-propan-2-ylphenyl)propanal
CID 141427213
CID 155771375
CID 155771375
benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;carbanide
CID 59365574
2-ethoxy-1-ethyl-3-phenylmethoxybenzene
CID 173205995
1-ethyl-3-phenyl-2-phenylmethoxybenzene
CID 123935467

Frequently Asked Questions

What is the IUPAC name of dichloro-[(2-phenylmethoxy-3-propan-2-ylphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?
The IUPAC name of dichloro-[(2-phenylmethoxy-3-propan-2-ylphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide (CID 176633479) is dichloro-[(2-phenylmethoxy-3-propan-2-ylphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide.
What is the SMILES notation for dichloro-[(2-phenylmethoxy-3-propan-2-ylphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?
The canonical SMILES for dichloro-[(2-phenylmethoxy-3-propan-2-ylphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide is CC(C)c1cccc(C=[Ru](Cl)Cl)c1OCc1ccccc1.CCc1cccc(CC)c1N1[CH-]C(C)(c2ccccc2)CC1(C)C.
What is the InChIKey of dichloro-[(2-phenylmethoxy-3-propan-2-ylphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?
The InChIKey is WSBYQKHYRMUTKW-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H30N.C17H18O.2ClH.Ru/c1-6-18-12-11-13-19(7-2)21(18)24-17-23(5,16-22(24,3)4)20-14-9-8-10-15-20;1-13(2)16-11-7-8-14(3)17(16)18-12-15-9-5-4-6-10-15;;;/h8-15,17H,6-7,16H2,1-5H3;3-11,13H,12H2,1-2H3;2*1H;/q-1;;;;+2/p-2.
What are the key properties of dichloro-[(2-phenylmethoxy-3-propan-2-ylphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?
dichloro-[(2-phenylmethoxy-3-propan-2-ylphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide has a molecular weight of 730.81 g/mol, XLogP of 11.38, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-[(2-phenylmethoxy-3-propan-2-ylphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide is sourced from PubChem (CID 176633479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).