chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine

C21H18ClF3IrN — CID 20870840

IUPACchloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCl[Ir+2].FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.[CH2-]c1c(C)cccc1C
InChIInChI=1S/C12H7F3N.C9H11.ClH.Ir/c13-12(14,15)10-5-3-4-9(8-10)11-6-1-2-7-16-11;1-7-5-4-6-8(2)9(7)3;;/h1-3,5-8H;4-6H,3H2,1-2H3;1H;/q2*-1;;+3/p-1
InChIKeySJZUDIMUFOENOW-UHFFFAOYSA-M
MW569.05 g/mol
LogP6.74
Rot. Bonds1

About chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine

chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 20870840) has the molecular formula C21H18ClF3IrN and a molecular weight of 569.05 g/mol. Its IUPAC name is chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Namechloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine
PubChem CID20870840
Molecular FormulaC21H18ClF3IrN
Molecular Weight569.05 g/mol
Exact Mass569.07
IUPAC Namechloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCl[Ir+2].FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.[CH2-]c1c(C)cccc1C
InChIInChI=1S/C12H7F3N.C9H11.ClH.Ir/c13-12(14,15)10-5-3-4-9(8-10)11-6-1-2-7-16-11;1-7-5-4-6-8(2)9(7)3;;/h1-3,5-8H;4-6H,3H2,1-2H3;1H;/q2*-1;;+3/p-1
InChIKeySJZUDIMUFOENOW-UHFFFAOYSA-M
XLogP6.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.05
LogP ≤ 56.74
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
3-Methylisoquinoline
CID 14306
Triprolidine hydrochloride monohydrate
CID 5284472
5-Hexyl-2-methyl pyridine
CID 522401
2-(2-Phenylethyl)pyridine
CID 75028

Frequently Asked Questions

What is the IUPAC name of chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 20870840) is chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine is Cl[Ir+2].FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.[CH2-]c1c(C)cccc1C.
What is the InChIKey of chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is SJZUDIMUFOENOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H7F3N.C9H11.ClH.Ir/c13-12(14,15)10-5-3-4-9(8-10)11-6-1-2-7-16-11;1-7-5-4-6-8(2)9(7)3;;/h1-3,5-8H;4-6H,3H2,1-2H3;1H;/q2*-1;;+3/p-1.
What are the key properties of chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 569.05 g/mol, XLogP of 6.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 20870840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).