1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);chloride

C33H42ClNORu- — CID 86282243

IUPAC1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);chloride
SMILESCC(C)Oc1ccccc1C=[Ru+].CCc1cccc(CC)c1N1[CH-]C(C)(c2ccccc2)CC1(C)C.[Cl-]
InChIInChI=1S/C23H30N.C10H12O.ClH.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;1-8(2)11-10-7-5-4-6-9(10)3;;/h8-15,17H,6-7,16H2,1-5H3;3-8H,1-2H3;1H;/q-1;;;+1/p-1
InChIKeyCGBAALOKVQSVIC-UHFFFAOYSA-M
MW605.23 g/mol
LogP5.09
Rot. Bonds7

About 1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);chloride

1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);chloride (PubChem CID 86282243) has the molecular formula C33H42ClNORu- and a molecular weight of 605.23 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);chloride.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);chloride
PubChem CID86282243
Molecular FormulaC33H42ClNORu-
Molecular Weight605.23 g/mol
Exact Mass605.20
IUPAC Name1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);chloride
SMILESCC(C)Oc1ccccc1C=[Ru+].CCc1cccc(CC)c1N1[CH-]C(C)(c2ccccc2)CC1(C)C.[Cl-]
InChIInChI=1S/C23H30N.C10H12O.ClH.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;1-8(2)11-10-7-5-4-6-9(10)3;;/h8-15,17H,6-7,16H2,1-5H3;3-8H,1-2H3;1H;/q-1;;;+1/p-1
InChIKeyCGBAALOKVQSVIC-UHFFFAOYSA-M
XLogP5.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.23
LogP ≤ 55.09
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

(2-propan-2-yloxyphenyl)methylideneruthenium(1+);2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide;chloride
CID 86282239
carbanide;chlororuthenium(3+);(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;1-methanidyl-2-propan-2-yloxybenzene
CID 167496238
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-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-naphthalen-2-ylpyrrolidin-5-ide
CID 171726508
dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide
CID 171726501
dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[(6R)-2,6-diethylcyclohexa-1,3-dien-1-yl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide
CID 171726477
chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2,4-trimethylpyrrolidin-5-ide;methanol
CID 162436237
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;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
dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-naphthalen-1-ylpyrrolidin-5-ide
CID 171726538
CID 58568218
CID 58568218
2-ethyl-1-propan-2-yloxy-3-prop-1-enylbenzene
CID 90838901

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);chloride?
The IUPAC name of 1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);chloride (CID 86282243) is 1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);chloride.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);chloride?
The canonical SMILES for 1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);chloride is CC(C)Oc1ccccc1C=[Ru+].CCc1cccc(CC)c1N1[CH-]C(C)(c2ccccc2)CC1(C)C.[Cl-].
What is the InChIKey of 1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);chloride?
The InChIKey is CGBAALOKVQSVIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30N.C10H12O.ClH.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;1-8(2)11-10-7-5-4-6-9(10)3;;/h8-15,17H,6-7,16H2,1-5H3;3-8H,1-2H3;1H;/q-1;;;+1/p-1.
What are the key properties of 1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);chloride?
1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);chloride has a molecular weight of 605.23 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);chloride is sourced from PubChem (CID 86282243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).