chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;5-(trifluoromethyl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine

C22H17ClF6IrN — CID 20870838

About chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;5-(trifluoromethyl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine

chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;5-(trifluoromethyl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 20870838) has the molecular formula C22H17ClF6IrN and a molecular weight of 637.04 g/mol. Its IUPAC name is chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;5-(trifluoromethyl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;5-(trifluoromethyl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 20870838
• Molecular Formula: C22H17ClF6IrN
• Molecular Weight: 637.04 g/mol
• Exact Mass: 637.06
• IUPAC Name: chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;5-(trifluoromethyl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine
• SMILES: Cl[Ir+2].FC(F)(F)c1ccc(-c2[c-]ccc(C(F)(F)F)c2)nc1.[CH2-]c1c(C)cccc1C
• InChI: InChI=1S/C13H6F6N.C9H11.ClH.Ir/c14-12(15,16)9-3-1-2-8(6-9)11-5-4-10(7-20-11)13(17,18)19;1-7-5-4-6-8(2)9(7)3;;/h1,3-7H;4-6H,3H2,1-2H3;1H;/q2*-1;;+3/p-1
• InChIKey: RIDLDWIVMPOUBY-UHFFFAOYSA-M
• XLogP: 7.76
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.04
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;5-(trifluoromethyl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;5-(trifluoromethyl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 20870838) is chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;5-(trifluoromethyl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;5-(trifluoromethyl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;5-(trifluoromethyl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine is Cl[Ir+2].FC(F)(F)c1ccc(-c2[c-]ccc(C(F)(F)F)c2)nc1.[CH2-]c1c(C)cccc1C.

What is the InChIKey of chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;5-(trifluoromethyl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is RIDLDWIVMPOUBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H6F6N.C9H11.ClH.Ir/c14-12(15,16)9-3-1-2-8(6-9)11-5-4-10(7-20-11)13(17,18)19;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-methanidyl-1,3-dimethylbenzene;5-(trifluoromethyl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?

chloroiridium(2+);2-methanidyl-1,3-dimethylbenzene;5-(trifluoromethyl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 637.04 g/mol, XLogP of 7.76, 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;5-(trifluoromethyl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 20870838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).