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

C38H53ClNORu-2 — CID 170637340

IUPACcarbanide;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
SMILESCC(C)Oc1ccccc1/C=[Ru]/Cl.Cc1cccc(C(C)C)c1N1[CH-]C(C)(c2ccc(CC(C)C)cc2)CC1(C)C.[CH3-]
InChIInChI=1S/C27H38N.C10H12O.CH3.ClH.Ru/c1-19(2)16-22-12-14-23(15-13-22)27(8)17-26(6,7)28(18-27)25-21(5)10-9-11-24(25)20(3)4;1-8(2)11-10-7-5-4-6-9(10)3;;;/h9-15,18-20H,16-17H2,1-8H3;3-8H,1-2H3;1H3;1H;/q-1;;-1;;+1/p-1
InChIKeyICDBVGGQULNDGX-UHFFFAOYSA-M
MW676.37 g/mol
LogP10.74
Rot. Bonds8

About 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

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 (PubChem CID 170637340) has the molecular formula C38H53ClNORu-2 and a molecular weight of 676.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecarbanide;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
PubChem CID170637340
Molecular FormulaC38H53ClNORu-2
Molecular Weight676.37 g/mol
Exact Mass676.29
IUPAC Namecarbanide;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
SMILESCC(C)Oc1ccccc1/C=[Ru]/Cl.Cc1cccc(C(C)C)c1N1[CH-]C(C)(c2ccc(CC(C)C)cc2)CC1(C)C.[CH3-]
InChIInChI=1S/C27H38N.C10H12O.CH3.ClH.Ru/c1-19(2)16-22-12-14-23(15-13-22)27(8)17-26(6,7)28(18-27)25-21(5)10-9-11-24(25)20(3)4;1-8(2)11-10-7-5-4-6-9(10)3;;;/h9-15,18-20H,16-17H2,1-8H3;3-8H,1-2H3;1H3;1H;/q-1;;-1;;+1/p-1
InChIKeyICDBVGGQULNDGX-UHFFFAOYSA-M
XLogP10.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.37
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(2-propan-2-yloxyphenyl)methylideneruthenium(1+);2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide;chloride
CID 86282239
1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);chloride
CID 86282243
dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide
CID 171726487
2,2,4-trimethyl-1-(2-methyl-6-propan-2-ylphenyl)-4-[4-(2-methylpropyl)phenyl]pyrrolidine
CID 170637341
CID 58568218
CID 58568218
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
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;1-[(6R)-2,6-diethylcyclohexa-1,3-dien-1-yl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide
CID 171726477
dichloro-[[2-[(N-methylanilino)methyl]phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide
CID 162458942
dichloro-[(2-phenylmethoxy-3-propan-2-ylphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide
CID 176633479

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1ccccc1/C=[Ru]/Cl.Cc1cccc(C(C)C)c1N1[CH-]C(C)(c2ccc(CC(C)C)cc2)CC1(C)C.[CH3-].
What is the InChIKey of 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?
The InChIKey is ICDBVGGQULNDGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H38N.C10H12O.CH3.ClH.Ru/c1-19(2)16-22-12-14-23(15-13-22)27(8)17-26(6,7)28(18-27)25-21(5)10-9-11-24(25)20(3)4;1-8(2)11-10-7-5-4-6-9(10)3;;;/h9-15,18-20H,16-17H2,1-8H3;3-8H,1-2H3;1H3;1H;/q-1;;-1;;+1/p-1.
What are the key properties of 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?
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 has a molecular weight of 676.37 g/mol, XLogP of 10.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170637340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).