dichloro-[(5-methyl-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4,4-tetramethylpyrrolidin-5-ide

C29H42Cl2NORu- — CID 58260907

IUPACdichloro-[(5-methyl-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4,4-tetramethylpyrrolidin-5-ide
SMILESCCc1cccc(CC)c1N1[CH-]C(C)(C)CC1(C)C.Cc1ccc(OC(C)C)c(C=[Ru](Cl)Cl)c1
InChIInChI=1S/C18H28N.C11H14O.2ClH.Ru/c1-7-14-10-9-11-15(8-2)16(14)19-13-17(3,4)12-18(19,5)6;1-8(2)12-11-6-5-9(3)7-10(11)4;;;/h9-11,13H,7-8,12H2,1-6H3;4-8H,1-3H3;2*1H;/q-1;;;;+2/p-2
InChIKeyKSNNMAISZWOQEY-UHFFFAOYSA-L
MW592.64 g/mol
LogP8.85
Rot. Bonds6

About dichloro-[(5-methyl-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4,4-tetramethylpyrrolidin-5-ide

dichloro-[(5-methyl-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4,4-tetramethylpyrrolidin-5-ide (PubChem CID 58260907) has the molecular formula C29H42Cl2NORu- and a molecular weight of 592.64 g/mol. Its IUPAC name is dichloro-[(5-methyl-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4,4-tetramethylpyrrolidin-5-ide.

Molecular Properties

Compound Namedichloro-[(5-methyl-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4,4-tetramethylpyrrolidin-5-ide
PubChem CID58260907
Molecular FormulaC29H42Cl2NORu-
Molecular Weight592.64 g/mol
Exact Mass592.17
IUPAC Namedichloro-[(5-methyl-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4,4-tetramethylpyrrolidin-5-ide
SMILESCCc1cccc(CC)c1N1[CH-]C(C)(C)CC1(C)C.Cc1ccc(OC(C)C)c(C=[Ru](Cl)Cl)c1
InChIInChI=1S/C18H28N.C11H14O.2ClH.Ru/c1-7-14-10-9-11-15(8-2)16(14)19-13-17(3,4)12-18(19,5)6;1-8(2)12-11-6-5-9(3)7-10(11)4;;;/h9-11,13H,7-8,12H2,1-6H3;4-8H,1-3H3;2*1H;/q-1;;;;+2/p-2
InChIKeyKSNNMAISZWOQEY-UHFFFAOYSA-L
XLogP8.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 58.85
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-[(5-methyl-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4,4-tetramethylpyrrolidin-5-ide?
The IUPAC name of dichloro-[(5-methyl-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4,4-tetramethylpyrrolidin-5-ide (CID 58260907) is dichloro-[(5-methyl-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4,4-tetramethylpyrrolidin-5-ide.
What is the SMILES notation for dichloro-[(5-methyl-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4,4-tetramethylpyrrolidin-5-ide?
The canonical SMILES for dichloro-[(5-methyl-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4,4-tetramethylpyrrolidin-5-ide is CCc1cccc(CC)c1N1[CH-]C(C)(C)CC1(C)C.Cc1ccc(OC(C)C)c(C=[Ru](Cl)Cl)c1.
What is the InChIKey of dichloro-[(5-methyl-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4,4-tetramethylpyrrolidin-5-ide?
The InChIKey is KSNNMAISZWOQEY-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H28N.C11H14O.2ClH.Ru/c1-7-14-10-9-11-15(8-2)16(14)19-13-17(3,4)12-18(19,5)6;1-8(2)12-11-6-5-9(3)7-10(11)4;;;/h9-11,13H,7-8,12H2,1-6H3;4-8H,1-3H3;2*1H;/q-1;;;;+2/p-2.
What are the key properties of dichloro-[(5-methyl-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4,4-tetramethylpyrrolidin-5-ide?
dichloro-[(5-methyl-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4,4-tetramethylpyrrolidin-5-ide has a molecular weight of 592.64 g/mol, XLogP of 8.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-[(5-methyl-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-2,2,4,4-tetramethylpyrrolidin-5-ide is sourced from PubChem (CID 58260907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).