2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;1-hydroxyethylideneoxidanium;iridium

C14H13F2IrNO2 — CID 58986552

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;1-hydroxyethylideneoxidanium;iridium
SMILESCc1ccnc(-c2[c-]cc(F)cc2F)c1.[H]/[O+]=C(\C)O.[Ir]
InChIInChI=1S/C12H8F2N.C2H4O2.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-2(3)4;/h2,4-7H,1H3;1H3,(H,3,4);/q-1;;/p+1
InChIKeyKWFNCLQPMXNZMP-UHFFFAOYSA-O
MW457.48 g/mol
LogP3.20
Rot. Bonds1

About 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;1-hydroxyethylideneoxidanium;iridium

2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;1-hydroxyethylideneoxidanium;iridium (PubChem CID 58986552) has the molecular formula C14H13F2IrNO2 and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;1-hydroxyethylideneoxidanium;iridium.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;1-hydroxyethylideneoxidanium;iridium
PubChem CID58986552
Molecular FormulaC14H13F2IrNO2
Molecular Weight457.48 g/mol
Exact Mass458.05
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;1-hydroxyethylideneoxidanium;iridium
SMILESCc1ccnc(-c2[c-]cc(F)cc2F)c1.[H]/[O+]=C(\C)O.[Ir]
InChIInChI=1S/C12H8F2N.C2H4O2.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-2(3)4;/h2,4-7H,1H3;1H3,(H,3,4);/q-1;;/p+1
InChIKeyKWFNCLQPMXNZMP-UHFFFAOYSA-O
XLogP3.20
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azanide;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;1-(4-methoxyphenyl)but-2-ene-1,3-diol
CID 162294331
chloroiridium(2+);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);1H-pyrazole
CID 59716124
2-(2,4-difluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium
CID 59404034
2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58881251
2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid
CID 168848334
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyrazine-2-carboxylic acid
CID 91865877
bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59546725
2-(2,4-difluorobenzene-6-id-1-yl)-4-propan-2-yloxypyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 58401271
carbanide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;platinum
CID 21044191
bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine)
CID 167994726
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methylpyridin-1-ium-2-carboxylic acid
CID 58037200
4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium
CID 59439796

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;1-hydroxyethylideneoxidanium;iridium?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;1-hydroxyethylideneoxidanium;iridium (CID 58986552) is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;1-hydroxyethylideneoxidanium;iridium.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;1-hydroxyethylideneoxidanium;iridium?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;1-hydroxyethylideneoxidanium;iridium is Cc1ccnc(-c2[c-]cc(F)cc2F)c1.[H]/[O+]=C(\C)O.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;1-hydroxyethylideneoxidanium;iridium?
The InChIKey is KWFNCLQPMXNZMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H8F2N.C2H4O2.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-2(3)4;/h2,4-7H,1H3;1H3,(H,3,4);/q-1;;/p+1.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;1-hydroxyethylideneoxidanium;iridium?
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;1-hydroxyethylideneoxidanium;iridium has a molecular weight of 457.48 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;1-hydroxyethylideneoxidanium;iridium is sourced from PubChem (CID 58986552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).