chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-methanidyl-1,3-dimethylbenzene

C21H17ClF4IrN — CID 20870841

IUPACchloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-methanidyl-1,3-dimethylbenzene
SMILESCl[Ir+2].Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.[CH2-]c1c(C)cccc1C
InChIInChI=1S/C12H6F4N.C9H11.ClH.Ir/c13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;1-7-5-4-6-8(2)9(7)3;;/h1,3-7H;4-6H,3H2,1-2H3;1H;/q2*-1;;+3/p-1
InChIKeyBREAWGDJPWUIMZ-UHFFFAOYSA-M
MW587.04 g/mol
LogP6.88
Rot. Bonds1

About chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-methanidyl-1,3-dimethylbenzene

chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-methanidyl-1,3-dimethylbenzene (PubChem CID 20870841) has the molecular formula C21H17ClF4IrN and a molecular weight of 587.04 g/mol. Its IUPAC name is chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-methanidyl-1,3-dimethylbenzene.

Molecular Properties

Compound Namechloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-methanidyl-1,3-dimethylbenzene
PubChem CID20870841
Molecular FormulaC21H17ClF4IrN
Molecular Weight587.04 g/mol
Exact Mass587.06
IUPAC Namechloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-methanidyl-1,3-dimethylbenzene
SMILESCl[Ir+2].Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.[CH2-]c1c(C)cccc1C
InChIInChI=1S/C12H6F4N.C9H11.ClH.Ir/c13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;1-7-5-4-6-8(2)9(7)3;;/h1,3-7H;4-6H,3H2,1-2H3;1H;/q2*-1;;+3/p-1
InChIKeyBREAWGDJPWUIMZ-UHFFFAOYSA-M
XLogP6.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.04
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Triprolidine
CID 5282443
(+-)-Dimethindene
CID 21855
Pheniramine
CID 4761
Azatadine
CID 19861
Triprolidine Hydrochloride Anhydrous
CID 5702129
2-(3-Phenylpropyl)Pyridine
CID 459494
2-Phenylpyridine
CID 13887
2-(Phenylmethyl)pyridine
CID 7581
5-Hexyl-2-methyl pyridine
CID 522401
2-(2-Phenylethyl)pyridine
CID 75028
1-Phenethyl-2-picolinium bromide
CID 82720
Dimetindene, (R)-
CID 12963076

Frequently Asked Questions

What is the IUPAC name of chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-methanidyl-1,3-dimethylbenzene?
The IUPAC name of chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-methanidyl-1,3-dimethylbenzene (CID 20870841) is chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-methanidyl-1,3-dimethylbenzene.
What is the SMILES notation for chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-methanidyl-1,3-dimethylbenzene?
The canonical SMILES for chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-methanidyl-1,3-dimethylbenzene is Cl[Ir+2].Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.[CH2-]c1c(C)cccc1C.
What is the InChIKey of chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-methanidyl-1,3-dimethylbenzene?
The InChIKey is BREAWGDJPWUIMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H6F4N.C9H11.ClH.Ir/c13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;1-7-5-4-6-8(2)9(7)3;;/h1,3-7H;4-6H,3H2,1-2H3;1H;/q2*-1;;+3/p-1.
What are the key properties of chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-methanidyl-1,3-dimethylbenzene?
chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-methanidyl-1,3-dimethylbenzene has a molecular weight of 587.04 g/mol, XLogP of 6.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-methanidyl-1,3-dimethylbenzene is sourced from PubChem (CID 20870841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).