dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-(2,6-dimethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide

C31H39Cl2NORu — CID 59163867

IUPACdichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-(2,6-dimethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide
SMILESCC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.Cc1cccc(C)c1N1[CH-]C(C)(c2ccccc2)CC1(C)C
InChIInChI=1S/C21H26N.C10H12O.2ClH.Ru/c1-16-10-9-11-17(2)19(16)22-15-21(5,14-20(22,3)4)18-12-7-6-8-13-18;1-8(2)11-10-7-5-4-6-9(10)3;;;/h6-13,15H,14H2,1-5H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-1
InChIKeyGNIGTFPIGYTNDP-UHFFFAOYSA-M
MW613.64 g/mol
LogP8.82
Rot. Bonds5

About dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-(2,6-dimethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide

dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-(2,6-dimethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide (PubChem CID 59163867) has the molecular formula C31H39Cl2NORu and a molecular weight of 613.64 g/mol. Its IUPAC name is dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-(2,6-dimethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide.

Molecular Properties

Compound Namedichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-(2,6-dimethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide
PubChem CID59163867
Molecular FormulaC31H39Cl2NORu
Molecular Weight613.64 g/mol
Exact Mass613.15
IUPAC Namedichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-(2,6-dimethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide
SMILESCC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.Cc1cccc(C)c1N1[CH-]C(C)(c2ccccc2)CC1(C)C
InChIInChI=1S/C21H26N.C10H12O.2ClH.Ru/c1-16-10-9-11-17(2)19(16)22-15-21(5,14-20(22,3)4)18-12-7-6-8-13-18;1-8(2)11-10-7-5-4-6-9(10)3;;;/h6-13,15H,14H2,1-5H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-1
InChIKeyGNIGTFPIGYTNDP-UHFFFAOYSA-M
XLogP8.82
TPSA16.04 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-(2,6-dimethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?
The IUPAC name of dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-(2,6-dimethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide (CID 59163867) is dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-(2,6-dimethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide.
What is the SMILES notation for dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-(2,6-dimethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?
The canonical SMILES for dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-(2,6-dimethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide is CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.Cc1cccc(C)c1N1[CH-]C(C)(c2ccccc2)CC1(C)C.
What is the InChIKey of dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-(2,6-dimethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?
The InChIKey is GNIGTFPIGYTNDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26N.C10H12O.2ClH.Ru/c1-16-10-9-11-17(2)19(16)22-15-21(5,14-20(22,3)4)18-12-7-6-8-13-18;1-8(2)11-10-7-5-4-6-9(10)3;;;/h6-13,15H,14H2,1-5H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-1.
What are the key properties of dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-(2,6-dimethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?
dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-(2,6-dimethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide has a molecular weight of 613.64 g/mol, XLogP of 8.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-(2,6-dimethylphenyl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide is sourced from PubChem (CID 59163867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).