dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-3,3-dimethylpyrrolidin-2-ide

C26H36Cl2NORu- — CID 59653003

IUPACdichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-3,3-dimethylpyrrolidin-2-ide
SMILESCC(C)Oc1ccccc1C=[Ru](Cl)Cl.CCc1cccc(CC)c1N1[CH-]C(C)(C)CC1
InChIInChI=1S/C16H24N.C10H12O.2ClH.Ru/c1-5-13-8-7-9-14(6-2)15(13)17-11-10-16(3,4)12-17;1-8(2)11-10-7-5-4-6-9(10)3;;;/h7-9,12H,5-6,10-11H2,1-4H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyPCGSBWJBCJCVPG-UHFFFAOYSA-L
MW550.56 g/mol
LogP7.76
Rot. Bonds6

About dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-3,3-dimethylpyrrolidin-2-ide

dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-3,3-dimethylpyrrolidin-2-ide (PubChem CID 59653003) has the molecular formula C26H36Cl2NORu- and a molecular weight of 550.56 g/mol. Its IUPAC name is dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-3,3-dimethylpyrrolidin-2-ide.

Molecular Properties

Compound Namedichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-3,3-dimethylpyrrolidin-2-ide
PubChem CID59653003
Molecular FormulaC26H36Cl2NORu-
Molecular Weight550.56 g/mol
Exact Mass550.12
IUPAC Namedichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-3,3-dimethylpyrrolidin-2-ide
SMILESCC(C)Oc1ccccc1C=[Ru](Cl)Cl.CCc1cccc(CC)c1N1[CH-]C(C)(C)CC1
InChIInChI=1S/C16H24N.C10H12O.2ClH.Ru/c1-5-13-8-7-9-14(6-2)15(13)17-11-10-16(3,4)12-17;1-8(2)11-10-7-5-4-6-9(10)3;;;/h7-9,12H,5-6,10-11H2,1-4H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyPCGSBWJBCJCVPG-UHFFFAOYSA-L
XLogP7.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 57.76
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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Frequently Asked Questions

What is the IUPAC name of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-3,3-dimethylpyrrolidin-2-ide?
The IUPAC name of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-3,3-dimethylpyrrolidin-2-ide (CID 59653003) is dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-3,3-dimethylpyrrolidin-2-ide.
What is the SMILES notation for dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-3,3-dimethylpyrrolidin-2-ide?
The canonical SMILES for dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-3,3-dimethylpyrrolidin-2-ide is CC(C)Oc1ccccc1C=[Ru](Cl)Cl.CCc1cccc(CC)c1N1[CH-]C(C)(C)CC1.
What is the InChIKey of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-3,3-dimethylpyrrolidin-2-ide?
The InChIKey is PCGSBWJBCJCVPG-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H24N.C10H12O.2ClH.Ru/c1-5-13-8-7-9-14(6-2)15(13)17-11-10-16(3,4)12-17;1-8(2)11-10-7-5-4-6-9(10)3;;;/h7-9,12H,5-6,10-11H2,1-4H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2.
What are the key properties of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-3,3-dimethylpyrrolidin-2-ide?
dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-3,3-dimethylpyrrolidin-2-ide has a molecular weight of 550.56 g/mol, XLogP of 7.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-3,3-dimethylpyrrolidin-2-ide is sourced from PubChem (CID 59653003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).