iridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole)

C36H39IrN6 — CID 58401390

IUPACiridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole)
SMILESCc1nc(-c2[c-]cccc2)c(C)n1C.Cc1nc(-c2[c-]cccc2)c(C)n1C.Cc1nc(-c2[c-]cccc2)c(C)n1C.[Ir+3]
InChIInChI=1S/3C12H13N2.Ir/c3*1-9-12(13-10(2)14(9)3)11-7-5-4-6-8-11;/h3*4-7H,1-3H3;/q3*-1;+3
InChIKeyIXJZQQZQVXPBDV-UHFFFAOYSA-N
MW747.97 g/mol
LogP7.51
Rot. Bonds3

About iridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole)

iridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole) (PubChem CID 58401390) has the molecular formula C36H39IrN6 and a molecular weight of 747.97 g/mol. Its IUPAC name is iridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole).

Molecular Properties

Compound Nameiridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole)
PubChem CID58401390
Molecular FormulaC36H39IrN6
Molecular Weight747.97 g/mol
Exact Mass748.29
IUPAC Nameiridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole)
SMILESCc1nc(-c2[c-]cccc2)c(C)n1C.Cc1nc(-c2[c-]cccc2)c(C)n1C.Cc1nc(-c2[c-]cccc2)c(C)n1C.[Ir+3]
InChIInChI=1S/3C12H13N2.Ir/c3*1-9-12(13-10(2)14(9)3)11-7-5-4-6-8-11;/h3*4-7H,1-3H3;/q3*-1;+3
InChIKeyIXJZQQZQVXPBDV-UHFFFAOYSA-N
XLogP7.51
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.97
LogP ≤ 57.51
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

Tris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
CID 58401349
1,5-Dimethyl-4-phenylimidazole;3,5-dimethyl-1-phenyl-1,2,4-triazole;platinum(2+)
CID 58401365
Tris(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)
CID 58401703
Tris(1,4-dimethyl-2-phenylimidazole);iridium(3+)
CID 58401716
Tris(1,5-dimethyl-4-phenylimidazole);iridium(3+)
CID 58401830
Bis(1,5-dimethyl-4-phenylimidazole);platinum(2+)
CID 58401905
4-(2,4-Dimethylbenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
CID 59661363
Bis(1,5-dimethyl-4-phenylimidazole);1,5-dimethyl-4-phenylimidazol-1-ium-3-ide;iridium
CID 59661488

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole)?
The IUPAC name of iridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole) (CID 58401390) is iridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole).
What is the SMILES notation for iridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole)?
The canonical SMILES for iridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole) is Cc1nc(-c2[c-]cccc2)c(C)n1C.Cc1nc(-c2[c-]cccc2)c(C)n1C.Cc1nc(-c2[c-]cccc2)c(C)n1C.[Ir+3].
What is the InChIKey of iridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole)?
The InChIKey is IXJZQQZQVXPBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H13N2.Ir/c3*1-9-12(13-10(2)14(9)3)11-7-5-4-6-8-11;/h3*4-7H,1-3H3;/q3*-1;+3.
What are the key properties of iridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole)?
iridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole) has a molecular weight of 747.97 g/mol, XLogP of 7.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole) is sourced from PubChem (CID 58401390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).