iridium(3+);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide

C22H25F6IrN6 — CID 153420851

IUPACiridium(3+);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide
SMILESCC(C)[N-]C([N-]C(C)C)n1ccc(C(F)(F)F)n1.Cn1cc(C(F)(F)F)nc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C11H17F3N4.C11H8F3N2.Ir/c1-7(2)15-10(16-8(3)4)18-6-5-9(17-18)11(12,13)14;1-16-7-9(11(12,13)14)15-10(16)8-5-3-2-4-6-8;/h5-8,10H,1-4H3;2-5,7H,1H3;/q-2;-1;+3
InChIKeyNLSZTKYUTLDYPS-UHFFFAOYSA-N
MW679.69 g/mol
LogP6.83
Rot. Bonds6

About iridium(3+);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide

iridium(3+);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide (PubChem CID 153420851) has the molecular formula C22H25F6IrN6 and a molecular weight of 679.69 g/mol. Its IUPAC name is iridium(3+);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide.

Molecular Properties

Compound Nameiridium(3+);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide
PubChem CID153420851
Molecular FormulaC22H25F6IrN6
Molecular Weight679.69 g/mol
Exact Mass680.17
IUPAC Nameiridium(3+);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide
SMILESCC(C)[N-]C([N-]C(C)C)n1ccc(C(F)(F)F)n1.Cn1cc(C(F)(F)F)nc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C11H17F3N4.C11H8F3N2.Ir/c1-7(2)15-10(16-8(3)4)18-6-5-9(17-18)11(12,13)14;1-16-7-9(11(12,13)14)15-10(16)8-5-3-2-4-6-8;/h5-8,10H,1-4H3;2-5,7H,1H3;/q-2;-1;+3
InChIKeyNLSZTKYUTLDYPS-UHFFFAOYSA-N
XLogP6.83
TPSA63.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.69
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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(3+);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide?
The IUPAC name of iridium(3+);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide (CID 153420851) is iridium(3+);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide.
What is the SMILES notation for iridium(3+);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide?
The canonical SMILES for iridium(3+);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide is CC(C)[N-]C([N-]C(C)C)n1ccc(C(F)(F)F)n1.Cn1cc(C(F)(F)F)nc1-c1[c-]cccc1.[Ir+3].
What is the InChIKey of iridium(3+);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide?
The InChIKey is NLSZTKYUTLDYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4.C11H8F3N2.Ir/c1-7(2)15-10(16-8(3)4)18-6-5-9(17-18)11(12,13)14;1-16-7-9(11(12,13)14)15-10(16)8-5-3-2-4-6-8;/h5-8,10H,1-4H3;2-5,7H,1H3;/q-2;-1;+3.
What are the key properties of iridium(3+);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide?
iridium(3+);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide has a molecular weight of 679.69 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);1-methyl-2-phenyl-4-(trifluoromethyl)imidazole;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide is sourced from PubChem (CID 153420851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).