iridium;1-methyl-2-phenylimidazole;5-(3H-pyrazol-3-id-2-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole

C21H21IrN9-2 — CID 58947573

IUPACiridium;1-methyl-2-phenylimidazole;5-(3H-pyrazol-3-id-2-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole
SMILESCc1nc(-n2ncnc2-n2[c-]ccn2)n(C)c1C.Cn1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C11H12N7.C10H9N2.Ir/c1-8-9(2)16(3)11(15-8)18-10(12-7-14-18)17-6-4-5-13-17;1-12-8-7-11-10(12)9-5-3-2-4-6-9;/h4-5,7H,1-3H3;2-5,7-8H,1H3;/q2*-1;
InChIKeyHBSDMELHVQIIDT-UHFFFAOYSA-N
MW591.68 g/mol
LogP2.49
Rot. Bonds3

About iridium;1-methyl-2-phenylimidazole;5-(3H-pyrazol-3-id-2-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole

iridium;1-methyl-2-phenylimidazole;5-(3H-pyrazol-3-id-2-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole (PubChem CID 58947573) has the molecular formula C21H21IrN9-2 and a molecular weight of 591.68 g/mol. Its IUPAC name is iridium;1-methyl-2-phenylimidazole;5-(3H-pyrazol-3-id-2-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Nameiridium;1-methyl-2-phenylimidazole;5-(3H-pyrazol-3-id-2-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole
PubChem CID58947573
Molecular FormulaC21H21IrN9-2
Molecular Weight591.68 g/mol
Exact Mass592.16
IUPAC Nameiridium;1-methyl-2-phenylimidazole;5-(3H-pyrazol-3-id-2-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole
SMILESCc1nc(-n2ncnc2-n2[c-]ccn2)n(C)c1C.Cn1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C11H12N7.C10H9N2.Ir/c1-8-9(2)16(3)11(15-8)18-10(12-7-14-18)17-6-4-5-13-17;1-12-8-7-11-10(12)9-5-3-2-4-6-9;/h4-5,7H,1-3H3;2-5,7-8H,1H3;/q2*-1;
InChIKeyHBSDMELHVQIIDT-UHFFFAOYSA-N
XLogP2.49
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.68
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;iridium;1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413515
3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413539
CID 167413549
CID 167413549
Iridium;1-methyl-2-phenylimidazole;1-phenyl-1,2,4-triazole
CID 57596125
Iridium;1-methyl-2-phenylimidazole;4-methyl-3-phenyl-1,2,4-triazole
CID 57596149
Iridium(3+);tris(1-methyl-2-phenylimidazole)
CID 58401538
Tris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)
CID 58401543
Tris(1,4-dimethyl-2-phenylimidazole);iridium(3+)
CID 58401716
Bis(1,4-dimethyl-2-phenylimidazole);platinum(2+)
CID 58401837
5-(4,5-Dihydroimidazol-5-id-4-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole;iridium;1-methyl-2-phenylimidazole
CID 58479909
Iridium;3-(1-methylimidazol-2-yl)-1,2-diaza-4-azanidacyclopenta-2,5-diene;1-methyl-2-phenylimidazole
CID 58856394
iridium;4-methyl-3-phenyl-1,2,4-triazole;5-(3H-pyrazol-3-id-2-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole
CID 58947273

Frequently Asked Questions

What is the IUPAC name of iridium;1-methyl-2-phenylimidazole;5-(3H-pyrazol-3-id-2-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole?
The IUPAC name of iridium;1-methyl-2-phenylimidazole;5-(3H-pyrazol-3-id-2-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole (CID 58947573) is iridium;1-methyl-2-phenylimidazole;5-(3H-pyrazol-3-id-2-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole.
What is the SMILES notation for iridium;1-methyl-2-phenylimidazole;5-(3H-pyrazol-3-id-2-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole?
The canonical SMILES for iridium;1-methyl-2-phenylimidazole;5-(3H-pyrazol-3-id-2-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole is Cc1nc(-n2ncnc2-n2[c-]ccn2)n(C)c1C.Cn1ccnc1-c1[c-]cccc1.[Ir].
What is the InChIKey of iridium;1-methyl-2-phenylimidazole;5-(3H-pyrazol-3-id-2-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole?
The InChIKey is HBSDMELHVQIIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N7.C10H9N2.Ir/c1-8-9(2)16(3)11(15-8)18-10(12-7-14-18)17-6-4-5-13-17;1-12-8-7-11-10(12)9-5-3-2-4-6-9;/h4-5,7H,1-3H3;2-5,7-8H,1H3;/q2*-1;.
What are the key properties of iridium;1-methyl-2-phenylimidazole;5-(3H-pyrazol-3-id-2-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole?
iridium;1-methyl-2-phenylimidazole;5-(3H-pyrazol-3-id-2-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole has a molecular weight of 591.68 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methyl-2-phenylimidazole;5-(3H-pyrazol-3-id-2-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole is sourced from PubChem (CID 58947573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).