(4R)-4-(3,5-ditert-butylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide;dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium

C43H61Cl2N2O3Ru- — CID 171726459

IUPAC(4R)-4-(3,5-ditert-butylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide;dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-][C@@](C)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1(C)C
InChIInChI=1S/C33H50N.C10H11NO3.2ClH.Ru/c1-22(2)27-15-14-16-28(23(3)4)29(27)34-21-33(13,20-32(34,11)12)26-18-24(30(5,6)7)17-25(19-26)31(8,9)10;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h14-19,21-23H,20H2,1-13H3;3-7H,1-2H3;2*1H;/q-1;;;;+2/p-2/t33-;;;;/m0..../s1
InChIKeyLJWCJDUSGGGOGF-JDRGBKBRSA-L
MW825.95 g/mol
LogP13.09
Rot. Bonds8

About (4R)-4-(3,5-ditert-butylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide;dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium

(4R)-4-(3,5-ditert-butylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide;dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium (PubChem CID 171726459) has the molecular formula C43H61Cl2N2O3Ru- and a molecular weight of 825.95 g/mol. Its IUPAC name is (4R)-4-(3,5-ditert-butylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide;dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium.

Molecular Properties

Compound Name(4R)-4-(3,5-ditert-butylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide;dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium
PubChem CID171726459
Molecular FormulaC43H61Cl2N2O3Ru-
Molecular Weight825.95 g/mol
Exact Mass825.31
IUPAC Name(4R)-4-(3,5-ditert-butylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide;dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-][C@@](C)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1(C)C
InChIInChI=1S/C33H50N.C10H11NO3.2ClH.Ru/c1-22(2)27-15-14-16-28(23(3)4)29(27)34-21-33(13,20-32(34,11)12)26-18-24(30(5,6)7)17-25(19-26)31(8,9)10;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h14-19,21-23H,20H2,1-13H3;3-7H,1-2H3;2*1H;/q-1;;;;+2/p-2/t33-;;;;/m0..../s1
InChIKeyLJWCJDUSGGGOGF-JDRGBKBRSA-L
XLogP13.09
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.95
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidin-5-ide
CID 153434951
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-[(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-[(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
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;1-[(6R)-2,6-diethylcyclohexa-1,3-dien-1-yl]-2,2,4-trimethyl-4-[(4-propan-2-ylphenyl)methyl]pyrrolidin-5-ide
CID 171726429
dichloro-[[2-(4-nitrophenoxy)phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide
CID 164740826
CID 162436010
CID 162436010
(2-propan-2-yloxyphenyl)methylideneruthenium(1+);2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide;chloride
CID 86282239
dichloro-[(5-formyl-2-propan-2-yloxyphenyl)methylidene]ruthenium
CID 140664604
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium
CID 11216043
1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane;dichlororuthenium;2-methyl-4-nitro-1-propan-2-yloxybenzene
CID 23230438

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,5-ditert-butylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide;dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium?
The IUPAC name of (4R)-4-(3,5-ditert-butylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide;dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium (CID 171726459) is (4R)-4-(3,5-ditert-butylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide;dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium.
What is the SMILES notation for (4R)-4-(3,5-ditert-butylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide;dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium?
The canonical SMILES for (4R)-4-(3,5-ditert-butylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide;dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium is CC(C)Oc1ccc([N+](=O)[O-])cc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-][C@@](C)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1(C)C.
What is the InChIKey of (4R)-4-(3,5-ditert-butylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide;dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium?
The InChIKey is LJWCJDUSGGGOGF-JDRGBKBRSA-L. The full InChI is InChI=1S/C33H50N.C10H11NO3.2ClH.Ru/c1-22(2)27-15-14-16-28(23(3)4)29(27)34-21-33(13,20-32(34,11)12)26-18-24(30(5,6)7)17-25(19-26)31(8,9)10;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h14-19,21-23H,20H2,1-13H3;3-7H,1-2H3;2*1H;/q-1;;;;+2/p-2/t33-;;;;/m0..../s1.
What are the key properties of (4R)-4-(3,5-ditert-butylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide;dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium?
(4R)-4-(3,5-ditert-butylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide;dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium has a molecular weight of 825.95 g/mol, XLogP of 13.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,5-ditert-butylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide;dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium is sourced from PubChem (CID 171726459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).