iridium;4-(3-methylimidazolidin-2-id-1-yl)benzene-5-ide-1-carbonitrile;4-(3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile

C22H20IrN6-4 — CID 171449748

IUPACiridium;4-(3-methylimidazolidin-2-id-1-yl)benzene-5-ide-1-carbonitrile;4-(3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile
SMILESCN1C=CN(c2[c-]cc(C#N)cc2)[CH-]1.CN1[CH-]N(c2[c-]cc(C#N)cc2)CC1.[Ir]
InChIInChI=1S/C11H11N3.C11H9N3.Ir/c2*1-13-6-7-14(9-13)11-4-2-10(8-12)3-5-11;/h2-4,9H,6-7H2,1H3;2-4,6-7,9H,1H3;/q2*-2;
InChIKeyOLLOWBNJRCTTEB-UHFFFAOYSA-N
MW560.66 g/mol
LogP2.93
Rot. Bonds2

About iridium;4-(3-methylimidazolidin-2-id-1-yl)benzene-5-ide-1-carbonitrile;4-(3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile

iridium;4-(3-methylimidazolidin-2-id-1-yl)benzene-5-ide-1-carbonitrile;4-(3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile (PubChem CID 171449748) has the molecular formula C22H20IrN6-4 and a molecular weight of 560.66 g/mol. Its IUPAC name is iridium;4-(3-methylimidazolidin-2-id-1-yl)benzene-5-ide-1-carbonitrile;4-(3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile.

Molecular Properties

Compound Nameiridium;4-(3-methylimidazolidin-2-id-1-yl)benzene-5-ide-1-carbonitrile;4-(3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile
PubChem CID171449748
Molecular FormulaC22H20IrN6-4
Molecular Weight560.66 g/mol
Exact Mass561.14
IUPAC Nameiridium;4-(3-methylimidazolidin-2-id-1-yl)benzene-5-ide-1-carbonitrile;4-(3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile
SMILESCN1C=CN(c2[c-]cc(C#N)cc2)[CH-]1.CN1[CH-]N(c2[c-]cc(C#N)cc2)CC1.[Ir]
InChIInChI=1S/C11H11N3.C11H9N3.Ir/c2*1-13-6-7-14(9-13)11-4-2-10(8-12)3-5-11;/h2-4,9H,6-7H2,1H3;2-4,6-7,9H,1H3;/q2*-2;
InChIKeyOLLOWBNJRCTTEB-UHFFFAOYSA-N
XLogP2.93
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 140522664
CID 140756402
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carbanide;iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-(4-isocyanophenyl)-3-methyl-2H-imidazole
CID 162302261
4-(4-tert-butyl-3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;platinum(2+)
CID 162499231
iridium;4-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-5-ide-1-carbonitrile
CID 176844178
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CID 71584422
CID 71584422
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile
CID 55215644
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile
CID 83016024
3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678499

Frequently Asked Questions

What is the IUPAC name of iridium;4-(3-methylimidazolidin-2-id-1-yl)benzene-5-ide-1-carbonitrile;4-(3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile?
The IUPAC name of iridium;4-(3-methylimidazolidin-2-id-1-yl)benzene-5-ide-1-carbonitrile;4-(3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile (CID 171449748) is iridium;4-(3-methylimidazolidin-2-id-1-yl)benzene-5-ide-1-carbonitrile;4-(3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile.
What is the SMILES notation for iridium;4-(3-methylimidazolidin-2-id-1-yl)benzene-5-ide-1-carbonitrile;4-(3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile?
The canonical SMILES for iridium;4-(3-methylimidazolidin-2-id-1-yl)benzene-5-ide-1-carbonitrile;4-(3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile is CN1C=CN(c2[c-]cc(C#N)cc2)[CH-]1.CN1[CH-]N(c2[c-]cc(C#N)cc2)CC1.[Ir].
What is the InChIKey of iridium;4-(3-methylimidazolidin-2-id-1-yl)benzene-5-ide-1-carbonitrile;4-(3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile?
The InChIKey is OLLOWBNJRCTTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3.C11H9N3.Ir/c2*1-13-6-7-14(9-13)11-4-2-10(8-12)3-5-11;/h2-4,9H,6-7H2,1H3;2-4,6-7,9H,1H3;/q2*-2;.
What are the key properties of iridium;4-(3-methylimidazolidin-2-id-1-yl)benzene-5-ide-1-carbonitrile;4-(3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile?
iridium;4-(3-methylimidazolidin-2-id-1-yl)benzene-5-ide-1-carbonitrile;4-(3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile has a molecular weight of 560.66 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-(3-methylimidazolidin-2-id-1-yl)benzene-5-ide-1-carbonitrile;4-(3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile is sourced from PubChem (CID 171449748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).