2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide

C20H15F4IrN3O2-2 — CID 20807379

IUPAC2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
SMILESCOc1ccnc(-c2[c-]cc(F)cc2)c1.O=C([N-]Cc1ccccn1)C(F)(F)F.[Ir]
InChIInChI=1S/C12H9FNO.C8H7F3N2O.Ir/c1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;9-8(10,11)7(14)13-5-6-3-1-2-4-12-6;/h2,4-8H,1H3;1-4H,5H2,(H,13,14);/q-1;;/p-1
InChIKeyIYSZHTFEDRNFOW-UHFFFAOYSA-M
MW597.57 g/mol
LogP4.74
Rot. Bonds4

About 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide

2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide (PubChem CID 20807379) has the molecular formula C20H15F4IrN3O2-2 and a molecular weight of 597.57 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
PubChem CID20807379
Molecular FormulaC20H15F4IrN3O2-2
Molecular Weight597.57 g/mol
Exact Mass598.07
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
SMILESCOc1ccnc(-c2[c-]cc(F)cc2)c1.O=C([N-]Cc1ccccn1)C(F)(F)F.[Ir]
InChIInChI=1S/C12H9FNO.C8H7F3N2O.Ir/c1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;9-8(10,11)7(14)13-5-6-3-1-2-4-12-6;/h2,4-8H,1H3;1-4H,5H2,(H,13,14);/q-1;;/p-1
InChIKeyIYSZHTFEDRNFOW-UHFFFAOYSA-M
XLogP4.74
TPSA66.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.57
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US10550105, Example 338
CID 154826013
[4,4'-Dimethoxy-2,2'-bipyridine]-[p-(trifluoromethyl)phenyl]-nickel bromide
CID 166449619
Acetic acid;1,3-bis(trifluoromethyl)benzene-2-ide;4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;nickel
CID 176431492
Iridium;4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807359
2-[3,4-Bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807361
2-[4,5-Bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807364
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
CID 20807368
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide
CID 20807369
2-(4-Fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide
CID 20807380
2-(4-Fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807381
Chloroplatinum(1+);4-methoxy-2-[3-(4-methoxy-2-pyridinyl)-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine
CID 21024872
2-(2,4-dimethoxybenzene-6-id-1-yl)-4-methoxypyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;platinum
CID 57872520

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide (CID 20807379) is 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide is COc1ccnc(-c2[c-]cc(F)cc2)c1.O=C([N-]Cc1ccccn1)C(F)(F)F.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?
The InChIKey is IYSZHTFEDRNFOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9FNO.C8H7F3N2O.Ir/c1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;9-8(10,11)7(14)13-5-6-3-1-2-4-12-6;/h2,4-8H,1H3;1-4H,5H2,(H,13,14);/q-1;;/p-1.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?
2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide has a molecular weight of 597.57 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide is sourced from PubChem (CID 20807379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).