iridium;4-phenyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,5-trifluorophenyl)-1,2,4-triazole

C21H10F6IrN3- — CID 58390274

IUPACiridium;4-phenyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,5-trifluorophenyl)-1,2,4-triazole
SMILESFc1cc(F)c(F)c(-c2nnc(-c3[c-]cc(C(F)(F)F)cc3)n2-c2ccccc2)c1.[Ir]
InChIInChI=1S/C21H10F6N3.Ir/c22-14-10-16(18(24)17(23)11-14)20-29-28-19(30(20)15-4-2-1-3-5-15)12-6-8-13(9-7-12)21(25,26)27;/h1-6,8-11H;/q-1;
InChIKeyJABGVLMUGCXLCE-UHFFFAOYSA-N
MW610.54 g/mol
LogP5.84
Rot. Bonds3

About iridium;4-phenyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,5-trifluorophenyl)-1,2,4-triazole

iridium;4-phenyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,5-trifluorophenyl)-1,2,4-triazole (PubChem CID 58390274) has the molecular formula C21H10F6IrN3- and a molecular weight of 610.54 g/mol. Its IUPAC name is iridium;4-phenyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,5-trifluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Nameiridium;4-phenyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,5-trifluorophenyl)-1,2,4-triazole
PubChem CID58390274
Molecular FormulaC21H10F6IrN3-
Molecular Weight610.54 g/mol
Exact Mass611.04
IUPAC Nameiridium;4-phenyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,5-trifluorophenyl)-1,2,4-triazole
SMILESFc1cc(F)c(F)c(-c2nnc(-c3[c-]cc(C(F)(F)F)cc3)n2-c2ccccc2)c1.[Ir]
InChIInChI=1S/C21H10F6N3.Ir/c22-14-10-16(18(24)17(23)11-14)20-29-28-19(30(20)15-4-2-1-3-5-15)12-6-8-13(9-7-12)21(25,26)27;/h1-6,8-11H;/q-1;
InChIKeyJABGVLMUGCXLCE-UHFFFAOYSA-N
XLogP5.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.54
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iridium;4-phenyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,5-trifluorophenyl)-1,2,4-triazole?
The IUPAC name of iridium;4-phenyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,5-trifluorophenyl)-1,2,4-triazole (CID 58390274) is iridium;4-phenyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,5-trifluorophenyl)-1,2,4-triazole.
What is the SMILES notation for iridium;4-phenyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,5-trifluorophenyl)-1,2,4-triazole?
The canonical SMILES for iridium;4-phenyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,5-trifluorophenyl)-1,2,4-triazole is Fc1cc(F)c(F)c(-c2nnc(-c3[c-]cc(C(F)(F)F)cc3)n2-c2ccccc2)c1.[Ir].
What is the InChIKey of iridium;4-phenyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,5-trifluorophenyl)-1,2,4-triazole?
The InChIKey is JABGVLMUGCXLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F6N3.Ir/c22-14-10-16(18(24)17(23)11-14)20-29-28-19(30(20)15-4-2-1-3-5-15)12-6-8-13(9-7-12)21(25,26)27;/h1-6,8-11H;/q-1;.
What are the key properties of iridium;4-phenyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,5-trifluorophenyl)-1,2,4-triazole?
iridium;4-phenyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,5-trifluorophenyl)-1,2,4-triazole has a molecular weight of 610.54 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-phenyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,5-trifluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 58390274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).