iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

C30H17F6IrN6 — CID 140880073

IUPACiridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESFC(F)(F)c1cc(-c2cccc(-c3[c-]cccc3)n2)[n-]n1.FC(F)(F)c1cc(-c2cccc(-c3[c-]cccc3)n2)n[nH]1.[Ir+3]
InChIInChI=1S/C15H9F3N3.C15H8F3N3.Ir/c2*16-15(17,18)14-9-13(20-21-14)12-8-4-7-11(19-12)10-5-2-1-3-6-10;/h1-5,7-9H,(H,20,21);1-5,7-9H;/q-1;-2;+3
InChIKeyNVANOEOUTXENMA-UHFFFAOYSA-N
MW767.71 g/mol
LogP7.54
Rot. Bonds4

About iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 140880073) has the molecular formula C30H17F6IrN6 and a molecular weight of 767.71 g/mol. Its IUPAC name is iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Nameiridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID140880073
Molecular FormulaC30H17F6IrN6
Molecular Weight767.71 g/mol
Exact Mass768.10
IUPAC Nameiridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESFC(F)(F)c1cc(-c2cccc(-c3[c-]cccc3)n2)[n-]n1.FC(F)(F)c1cc(-c2cccc(-c3[c-]cccc3)n2)n[nH]1.[Ir+3]
InChIInChI=1S/C15H9F3N3.C15H8F3N3.Ir/c2*16-15(17,18)14-9-13(20-21-14)12-8-4-7-11(19-12)10-5-2-1-3-6-10;/h1-5,7-9H,(H,20,21);1-5,7-9H;/q-1;-2;+3
InChIKeyNVANOEOUTXENMA-UHFFFAOYSA-N
XLogP7.54
TPSA81.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.71
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The IUPAC name of iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 140880073) is iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is FC(F)(F)c1cc(-c2cccc(-c3[c-]cccc3)n2)[n-]n1.FC(F)(F)c1cc(-c2cccc(-c3[c-]cccc3)n2)n[nH]1.[Ir+3].
What is the InChIKey of iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The InChIKey is NVANOEOUTXENMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N3.C15H8F3N3.Ir/c2*16-15(17,18)14-9-13(20-21-14)12-8-4-7-11(19-12)10-5-2-1-3-6-10;/h1-5,7-9H,(H,20,21);1-5,7-9H;/q-1;-2;+3.
What are the key properties of iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 767.71 g/mol, XLogP of 7.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 140880073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).