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

C20H20IrN10-2 — CID 58947273

IUPACiridium;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
SMILESCc1nc(-n2ncnc2-n2[c-]ccn2)n(C)c1C.Cn1cnnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C11H12N7.C9H8N3.Ir/c1-8-9(2)16(3)11(15-8)18-10(12-7-14-18)17-6-4-5-13-17;1-12-7-10-11-9(12)8-5-3-2-4-6-8;/h4-5,7H,1-3H3;2-5,7H,1H3;/q2*-1;
InChIKeyWYHCXPUPTJMUQP-UHFFFAOYSA-N
MW592.67 g/mol
LogP1.88
Rot. Bonds3

About 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

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 (PubChem CID 58947273) has the molecular formula C20H20IrN10-2 and a molecular weight of 592.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameiridium;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
PubChem CID58947273
Molecular FormulaC20H20IrN10-2
Molecular Weight592.67 g/mol
Exact Mass593.15
IUPAC Nameiridium;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
SMILESCc1nc(-n2ncnc2-n2[c-]ccn2)n(C)c1C.Cn1cnnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C11H12N7.C9H8N3.Ir/c1-8-9(2)16(3)11(15-8)18-10(12-7-14-18)17-6-4-5-13-17;1-12-7-10-11-9(12)8-5-3-2-4-6-8;/h4-5,7H,1-3H3;2-5,7H,1H3;/q2*-1;
InChIKeyWYHCXPUPTJMUQP-UHFFFAOYSA-N
XLogP1.88
TPSA97.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.67
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-n2ncnc2-n2[c-]ccn2)n(C)c1C.Cn1cnnc1-c1[c-]cccc1.[Ir].
What is the InChIKey of 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?
The InChIKey is WYHCXPUPTJMUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N7.C9H8N3.Ir/c1-8-9(2)16(3)11(15-8)18-10(12-7-14-18)17-6-4-5-13-17;1-12-7-10-11-9(12)8-5-3-2-4-6-8;/h4-5,7H,1-3H3;2-5,7H,1H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 592.67 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58947273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).