2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C22H13F5IrN6O-2 — CID 58068013

IUPAC2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCOc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(C)ccn2)c1F.[Ir]
InChIInChI=1S/C13H7F2N2.C9H6F3N4O.Ir/c1-8-5-6-17-11(7-8)9-3-4-10(14)13(16-2)12(9)15;1-17-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;/h4-7H,1H3;2-4H,1H3;/q2*-1;
InChIKeyJYFDGQOMDXXFOS-UHFFFAOYSA-N
MW664.59 g/mol
LogP5.21
Rot. Bonds3

About 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58068013) has the molecular formula C22H13F5IrN6O-2 and a molecular weight of 664.59 g/mol. Its IUPAC name is 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Name2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID58068013
Molecular FormulaC22H13F5IrN6O-2
Molecular Weight664.59 g/mol
Exact Mass665.07
IUPAC Name2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCOc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(C)ccn2)c1F.[Ir]
InChIInChI=1S/C13H7F2N2.C9H6F3N4O.Ir/c1-8-5-6-17-11(7-8)9-3-4-10(14)13(16-2)12(9)15;1-17-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;/h4-7H,1H3;2-4H,1H3;/q2*-1;
InChIKeyJYFDGQOMDXXFOS-UHFFFAOYSA-N
XLogP5.21
TPSA79.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.59
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 90456156
(S)-8-(4-methoxypyridin-2-yl)-5-methyl-3-(2-methyl-3-(trifluoromethyl)phenyl)-5,6-dihydrobis([1,2,4]triazolo)[4,3-a:3',4'-c]pyrazine
CID 117615162
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CID 134805291
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
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2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807370
2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807371
2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807372
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine
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2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807378
2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807382
2-[2,4-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;4-methoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807384

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58068013) is 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is COc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(C)ccn2)c1F.[Ir].
What is the InChIKey of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is JYFDGQOMDXXFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2N2.C9H6F3N4O.Ir/c1-8-5-6-17-11(7-8)9-3-4-10(14)13(16-2)12(9)15;1-17-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;/h4-7H,1H3;2-4H,1H3;/q2*-1;.
What are the key properties of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 664.59 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58068013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).