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

C37H51Cl2N2O3Ru- — CID 171726429

IUPACdichloro-[(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
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1C=[Ru](Cl)Cl.CCC1=C(N2[CH-]C(C)(Cc3ccc(C(C)C)cc3)CC2(C)C)[C@H](CC)CC=C1
InChIInChI=1S/C27H40N.C10H11NO3.2ClH.Ru/c1-8-22-11-10-12-23(9-2)25(22)28-19-27(7,18-26(28,5)6)17-21-13-15-24(16-14-21)20(3)4;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h10-11,13-16,19-20,23H,8-9,12,17-18H2,1-7H3;3-7H,1-2H3;2*1H;/q-1;;;;+2/p-2/t23-,27?;;;;/m1..../s1
InChIKeyZWYYXSKEOWBREJ-LTCUNHHESA-L
MW743.80 g/mol
LogP11.11
Rot. Bonds10

About 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

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 (PubChem CID 171726429) has the molecular formula C37H51Cl2N2O3Ru- and a molecular weight of 743.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedichloro-[(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
PubChem CID171726429
Molecular FormulaC37H51Cl2N2O3Ru-
Molecular Weight743.80 g/mol
Exact Mass743.23
IUPAC Namedichloro-[(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
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1C=[Ru](Cl)Cl.CCC1=C(N2[CH-]C(C)(Cc3ccc(C(C)C)cc3)CC2(C)C)[C@H](CC)CC=C1
InChIInChI=1S/C27H40N.C10H11NO3.2ClH.Ru/c1-8-22-11-10-12-23(9-2)25(22)28-19-27(7,18-26(28,5)6)17-21-13-15-24(16-14-21)20(3)4;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h10-11,13-16,19-20,23H,8-9,12,17-18H2,1-7H3;3-7H,1-2H3;2*1H;/q-1;;;;+2/p-2/t23-,27?;;;;/m1..../s1
InChIKeyZWYYXSKEOWBREJ-LTCUNHHESA-L
XLogP11.11
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.80
LogP ≤ 511.11
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
dichloro-[[2-propan-2-yloxy-5-[(trimethylazaniumyl)methyl]phenyl]methylidene]ruthenium
CID 167346276
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-yloxy-5-(3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl)phenyl]methylidene]ruthenium
CID 59273370
dichloro-[(5-formyl-2-propan-2-yloxyphenyl)methylidene]ruthenium
CID 140664604
2-(2-chloro-4-nitrophenoxy)butanamide
CID 62901256
1-adamantan-2-id-1-yl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;bis(benzylidene(dichloro)ruthenium);1,3-bis(2-methylphenyl)imidazolidin-2-ide;tris(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);chloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;bis(dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium);dihydroxy(oxo)azanium;tris(tricyclohexylphosphanium)
CID 161445120
2-(2-chloro-5-nitrophenoxy)butanenitrile
CID 63992757
dichloro-[(5-methoxy-2-propan-2-yloxyphenyl)methylidene]ruthenium
CID 153434955

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1ccc([N+](=O)[O-])cc1C=[Ru](Cl)Cl.CCC1=C(N2[CH-]C(C)(Cc3ccc(C(C)C)cc3)CC2(C)C)[C@H](CC)CC=C1.
What is the InChIKey of 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?
The InChIKey is ZWYYXSKEOWBREJ-LTCUNHHESA-L. The full InChI is InChI=1S/C27H40N.C10H11NO3.2ClH.Ru/c1-8-22-11-10-12-23(9-2)25(22)28-19-27(7,18-26(28,5)6)17-21-13-15-24(16-14-21)20(3)4;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h10-11,13-16,19-20,23H,8-9,12,17-18H2,1-7H3;3-7H,1-2H3;2*1H;/q-1;;;;+2/p-2/t23-,27?;;;;/m1..../s1.
What are the key properties of 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?
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 has a molecular weight of 743.80 g/mol, XLogP of 11.11, 10 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;1-[(6R)-2,6-diethylcyclohexa-1,3-dien-1-yl]-2,2,4-trimethyl-4-[(4-propan-2-ylphenyl)methyl]pyrrolidin-5-ide is sourced from PubChem (CID 171726429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).