[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium

C31H37Cl2N3O3Ru — CID 11216043

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2cc([N+](=O)[O-])ccc2OC(C)C)c(C)c1
InChIInChI=1S/C21H26N2.C10H11NO3.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h9-12H,7-8H2,1-6H3;3-7H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyRQQSRSPQJIAORC-UHFFFAOYSA-L
MW671.63 g/mol
LogP7.96
Rot. Bonds6

About [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium (PubChem CID 11216043) has the molecular formula C31H37Cl2N3O3Ru and a molecular weight of 671.63 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium
PubChem CID11216043
Molecular FormulaC31H37Cl2N3O3Ru
Molecular Weight671.63 g/mol
Exact Mass671.13
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2cc([N+](=O)[O-])ccc2OC(C)C)c(C)c1
InChIInChI=1S/C21H26N2.C10H11NO3.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h9-12H,7-8H2,1-6H3;3-7H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyRQQSRSPQJIAORC-UHFFFAOYSA-L
XLogP7.96
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.63
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dihydrochloride
CID 87442592
1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane;dichlororuthenium;2-methyl-4-nitro-1-propan-2-yloxybenzene
CID 23230438
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-sulfanylideneethoxy)phenyl]methylidene]ruthenium
CID 87557363
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[2-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylidene]-dichlororuthenium
CID 142767107
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium
CID 58568239
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;1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidin-5-ide
CID 153434951
N-methyl-5-nitro-N-propan-2-yl-2-propan-2-yloxyaniline
CID 59442751
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-methyloxonio-5-nitrophenyl)methylidene]ruthenium
CID 59168580
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-fluoren-9-ylideneruthenium;triphenylphosphane
CID 87635339
N-[3-[(E)-2-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]ethenyl]-4-propan-2-yloxyphenyl]-2,2,2-trifluoroacetamide
CID 135192636
(2R)-N-(2,5-dimethylphenyl)-2-(2-formyl-4-nitrophenoxy)propanamide
CID 8733164

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium (CID 11216043) is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium is Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2cc([N+](=O)[O-])ccc2OC(C)C)c(C)c1.
What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium?
The InChIKey is RQQSRSPQJIAORC-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C10H11NO3.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h9-12H,7-8H2,1-6H3;3-7H,1-2H3;2*1H;/q;;;;+2/p-2.
What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium?
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium has a molecular weight of 671.63 g/mol, XLogP of 7.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium is sourced from PubChem (CID 11216043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).