chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;4-methyl-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine

C22H20ClF3IrN — CID 20870833

IUPACchloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;4-methyl-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCc1ccnc(-c2[c-]ccc(C(F)(F)F)c2)c1.Cl[Ir+2].[CH2-]c1c(C)cccc1C
InChIInChI=1S/C13H9F3N.C9H11.ClH.Ir/c1-9-5-6-17-12(7-9)10-3-2-4-11(8-10)13(14,15)16;1-7-5-4-6-8(2)9(7)3;;/h2,4-8H,1H3;4-6H,3H2,1-2H3;1H;/q2*-1;;+3/p-1
InChIKeyFPCMRSSKXDNFDM-UHFFFAOYSA-M
MW583.07 g/mol
LogP7.05
Rot. Bonds1

About chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;4-methyl-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine

chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;4-methyl-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 20870833) has the molecular formula C22H20ClF3IrN and a molecular weight of 583.07 g/mol. Its IUPAC name is chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;4-methyl-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Namechloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;4-methyl-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine
PubChem CID20870833
Molecular FormulaC22H20ClF3IrN
Molecular Weight583.07 g/mol
Exact Mass583.09
IUPAC Namechloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;4-methyl-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCc1ccnc(-c2[c-]ccc(C(F)(F)F)c2)c1.Cl[Ir+2].[CH2-]c1c(C)cccc1C
InChIInChI=1S/C13H9F3N.C9H11.ClH.Ir/c1-9-5-6-17-12(7-9)10-3-2-4-11(8-10)13(14,15)16;1-7-5-4-6-8(2)9(7)3;;/h2,4-8H,1H3;4-6H,3H2,1-2H3;1H;/q2*-1;;+3/p-1
InChIKeyFPCMRSSKXDNFDM-UHFFFAOYSA-M
XLogP7.05
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.07
LogP ≤ 57.05
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
3-Phenyl-4-propylpyridine
CID 104638
2-(2-Phenylethyl)pyridine
CID 75028
Dimetindene, (R)-
CID 12963076

Frequently Asked Questions

What is the IUPAC name of chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;4-methyl-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;4-methyl-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 20870833) is chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;4-methyl-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;4-methyl-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;4-methyl-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine is Cc1ccnc(-c2[c-]ccc(C(F)(F)F)c2)c1.Cl[Ir+2].[CH2-]c1c(C)cccc1C.
What is the InChIKey of chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;4-methyl-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is FPCMRSSKXDNFDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9F3N.C9H11.ClH.Ir/c1-9-5-6-17-12(7-9)10-3-2-4-11(8-10)13(14,15)16;1-7-5-4-6-8(2)9(7)3;;/h2,4-8H,1H3;4-6H,3H2,1-2H3;1H;/q2*-1;;+3/p-1.
What are the key properties of chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;4-methyl-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;4-methyl-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 583.07 g/mol, XLogP of 7.05, 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;4-methyl-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 20870833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).