dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide

C35H45Cl2N2O3Ru- — CID 171726501

IUPACdichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1C=[Ru](Cl)Cl.CCc1cccc(CC)c1N1[CH-][C@@](C)(c2cc(C)cc(C)c2)CC1(C)C
InChIInChI=1S/C25H34N.C10H11NO3.2ClH.Ru/c1-8-20-11-10-12-21(9-2)23(20)26-17-25(7,16-24(26,5)6)22-14-18(3)13-19(4)15-22;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h10-15,17H,8-9,16H2,1-7H3;3-7H,1-2H3;2*1H;/q-1;;;;+2/p-2/t25-;;;;/m0..../s1
InChIKeyCECBEBCOKWGWTO-OFIHFMIUSA-L
MW713.73 g/mol
LogP9.99
Rot. Bonds8

About dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide

dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide (PubChem CID 171726501) has the molecular formula C35H45Cl2N2O3Ru- and a molecular weight of 713.73 g/mol. Its IUPAC name is dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide.

Molecular Properties

Compound Namedichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide
PubChem CID171726501
Molecular FormulaC35H45Cl2N2O3Ru-
Molecular Weight713.73 g/mol
Exact Mass713.19
IUPAC Namedichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1C=[Ru](Cl)Cl.CCc1cccc(CC)c1N1[CH-][C@@](C)(c2cc(C)cc(C)c2)CC1(C)C
InChIInChI=1S/C25H34N.C10H11NO3.2ClH.Ru/c1-8-20-11-10-12-21(9-2)23(20)26-17-25(7,16-24(26,5)6)22-14-18(3)13-19(4)15-22;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h10-15,17H,8-9,16H2,1-7H3;3-7H,1-2H3;2*1H;/q-1;;;;+2/p-2/t25-;;;;/m0..../s1
InChIKeyCECBEBCOKWGWTO-OFIHFMIUSA-L
XLogP9.99
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.73
LogP ≤ 59.99
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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Frequently Asked Questions

What is the IUPAC name of dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide?
The IUPAC name of 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) is dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide.
What is the SMILES notation for dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide?
The canonical SMILES for dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide is CC(C)Oc1ccc([N+](=O)[O-])cc1C=[Ru](Cl)Cl.CCc1cccc(CC)c1N1[CH-][C@@](C)(c2cc(C)cc(C)c2)CC1(C)C.
What is the InChIKey of dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide?
The InChIKey is CECBEBCOKWGWTO-OFIHFMIUSA-L. The full InChI is InChI=1S/C25H34N.C10H11NO3.2ClH.Ru/c1-8-20-11-10-12-21(9-2)23(20)26-17-25(7,16-24(26,5)6)22-14-18(3)13-19(4)15-22;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h10-15,17H,8-9,16H2,1-7H3;3-7H,1-2H3;2*1H;/q-1;;;;+2/p-2/t25-;;;;/m0..../s1.
What are the key properties of dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide?
dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide has a molecular weight of 713.73 g/mol, XLogP of 9.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide is sourced from PubChem (CID 171726501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).