1,3-difluorobenzene-5-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine;5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine

C35H21F7IrN7 — CID 58771579

IUPAC1,3-difluorobenzene-5-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine;5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(-c2n[n-]c(-c3ccccn3)n2)cn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]cc(F)c1.[Ir+3].c1ccncc1
InChIInChI=1S/C13H7F3N5.C11H6F2N.C6H3F2.C5H5N.Ir/c14-13(15,16)10-5-4-8(7-18-10)11-19-12(21-20-11)9-3-1-2-6-17-9;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;7-5-2-1-3-6(8)4-5;1-2-4-6-5-3-1;/h1-7H;1-4,6-7H;2-4H;1-5H;/q3*-1;;+3
InChIKeyANYXDCBXSNEXCQ-UHFFFAOYSA-N
MW864.81 g/mol
LogP8.25
Rot. Bonds3

About 1,3-difluorobenzene-5-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine;5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine

1,3-difluorobenzene-5-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine;5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine (PubChem CID 58771579) has the molecular formula C35H21F7IrN7 and a molecular weight of 864.81 g/mol. Its IUPAC name is 1,3-difluorobenzene-5-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine;5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name1,3-difluorobenzene-5-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine;5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine
PubChem CID58771579
Molecular FormulaC35H21F7IrN7
Molecular Weight864.81 g/mol
Exact Mass865.14
IUPAC Name1,3-difluorobenzene-5-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine;5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(-c2n[n-]c(-c3ccccn3)n2)cn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]cc(F)c1.[Ir+3].c1ccncc1
InChIInChI=1S/C13H7F3N5.C11H6F2N.C6H3F2.C5H5N.Ir/c14-13(15,16)10-5-4-8(7-18-10)11-19-12(21-20-11)9-3-1-2-6-17-9;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;7-5-2-1-3-6(8)4-5;1-2-4-6-5-3-1;/h1-7H;1-4,6-7H;2-4H;1-5H;/q3*-1;;+3
InChIKeyANYXDCBXSNEXCQ-UHFFFAOYSA-N
XLogP8.25
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.81
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,3-difluorobenzene-5-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine;5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine with MolForge

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Related Compounds

5,6-Dipyridin-2-yl-3-[5-(trifluoromethyl)pyridin-2-yl]-1,2,4-triazine
CID 6409699
2-(4-Benzylpiperazin-1-yl)-7-pyridin-4-yl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 13686017
2-(4-Fluorobenzene-6-id-1-yl)pyridine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807152
2-Phenylpyridine;platinum(2+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807167
2-[1,2-Bis(trifluoromethyl)imidazol-1-ium-3-id-4-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium
CID 20807183
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine
CID 20807212
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807219
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 20807289
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807302
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807355
6-[4-[(6-Methylpyridin-3-yl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 44125927
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine
CID 44520269

Frequently Asked Questions

What is the IUPAC name of 1,3-difluorobenzene-5-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine;5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine?
The IUPAC name of 1,3-difluorobenzene-5-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine;5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine (CID 58771579) is 1,3-difluorobenzene-5-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine;5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 1,3-difluorobenzene-5-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine;5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine?
The canonical SMILES for 1,3-difluorobenzene-5-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine;5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine is FC(F)(F)c1ccc(-c2n[n-]c(-c3ccccn3)n2)cn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]cc(F)c1.[Ir+3].c1ccncc1.
What is the InChIKey of 1,3-difluorobenzene-5-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine;5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine?
The InChIKey is ANYXDCBXSNEXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N5.C11H6F2N.C6H3F2.C5H5N.Ir/c14-13(15,16)10-5-4-8(7-18-10)11-19-12(21-20-11)9-3-1-2-6-17-9;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;7-5-2-1-3-6(8)4-5;1-2-4-6-5-3-1;/h1-7H;1-4,6-7H;2-4H;1-5H;/q3*-1;;+3.
What are the key properties of 1,3-difluorobenzene-5-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine;5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine?
1,3-difluorobenzene-5-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine;5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine has a molecular weight of 864.81 g/mol, XLogP of 8.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluorobenzene-5-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine;5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 58771579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).