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

C23H16F5IrN7O-2 — CID 58068000

IUPAC2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;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(N(C)C)ccn2)c1F.[Ir]
InChIInChI=1S/C14H10F2N3.C9H6F3N4O.Ir/c1-17-14-11(15)5-4-10(13(14)16)12-8-9(19(2)3)6-7-18-12;1-17-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;/h5-8H,2-3H3;2-4H,1H3;/q2*-1;
InChIKeyAAPJCNYMQNQWPJ-UHFFFAOYSA-N
MW693.64 g/mol
LogP4.96
Rot. Bonds4

About 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;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)-N,N-dimethylpyridin-4-amine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58068000) has the molecular formula C23H16F5IrN7O-2 and a molecular weight of 693.64 g/mol. Its IUPAC name is 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;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)-N,N-dimethylpyridin-4-amine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID58068000
Molecular FormulaC23H16F5IrN7O-2
Molecular Weight693.64 g/mol
Exact Mass694.10
IUPAC Name2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;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(N(C)C)ccn2)c1F.[Ir]
InChIInChI=1S/C14H10F2N3.C9H6F3N4O.Ir/c1-17-14-11(15)5-4-10(13(14)16)12-8-9(19(2)3)6-7-18-12;1-17-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;/h5-8H,2-3H3;2-4H,1H3;/q2*-1;
InChIKeyAAPJCNYMQNQWPJ-UHFFFAOYSA-N
XLogP4.96
TPSA82.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.64
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine with MolForge

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Related Compounds

(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
3-(4-methoxy-2-pyridinyl)-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 134805644
N'-[3-(4-methoxy-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 134811040
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-(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-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine
CID 20807375
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-(4-Fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807381
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
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;4-methoxy-2-[5-(trifluoromethyl)imidazol-3-id-4-yl]pyridine
CID 20807386
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807388

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;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)-N,N-dimethylpyridin-4-amine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58068000) is 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;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)-N,N-dimethylpyridin-4-amine;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)-N,N-dimethylpyridin-4-amine;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(N(C)C)ccn2)c1F.[Ir].
What is the InChIKey of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is AAPJCNYMQNQWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N3.C9H6F3N4O.Ir/c1-17-14-11(15)5-4-10(13(14)16)12-8-9(19(2)3)6-7-18-12;1-17-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;/h5-8H,2-3H3;2-4H,1H3;/q2*-1;.
What are the key properties of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;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)-N,N-dimethylpyridin-4-amine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 693.64 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58068000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).