2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid

C29H20F3IrN3O2-2 — CID 59827188

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid
SMILESCc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C12H9FN.C11H6F2N.C6H5NO2.Ir/c1-9-5-6-10(11(13)8-9)12-4-2-3-7-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;/h2-5,7-8H,1H3;1-4,6-7H;1-4H,(H,8,9);/q2*-1;;
InChIKeyLZMHQLWUPFCWDY-UHFFFAOYSA-N
MW691.71 g/mol
LogP6.60
Rot. Bonds3

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid (PubChem CID 59827188) has the molecular formula C29H20F3IrN3O2-2 and a molecular weight of 691.71 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid
PubChem CID59827188
Molecular FormulaC29H20F3IrN3O2-2
Molecular Weight691.71 g/mol
Exact Mass692.11
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid
SMILESCc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C12H9FN.C11H6F2N.C6H5NO2.Ir/c1-9-5-6-10(11(13)8-9)12-4-2-3-7-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;/h2-5,7-8H,1H3;1-4,6-7H;1-4H,(H,8,9);/q2*-1;;
InChIKeyLZMHQLWUPFCWDY-UHFFFAOYSA-N
XLogP6.60
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.71
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Chromium tripicolinate
CID 56840998
Bis(2-(4,6-difluorophenyl)pyridinato-C2,N)(picolinato)iridium(III)
CID 71306701
Chromium-picolinate
CID 625469
(SP-4-1)-Bis(2-pyridinecarboxylato-|EN1,|EO2)copper
CID 24182871
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-cuprabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594095
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-cadmabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594096
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-zincabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594097
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-manganabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594098
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-ferrabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594099
Tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
Iridium(III) picolinate
CID 129737356
Chromium;tris(pyridine-2-carboxylic acid);hydrate
CID 129865579

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid (CID 59827188) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid is Cc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid?
The InChIKey is LZMHQLWUPFCWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN.C11H6F2N.C6H5NO2.Ir/c1-9-5-6-10(11(13)8-9)12-4-2-3-7-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;/h2-5,7-8H,1H3;1-4,6-7H;1-4H,(H,8,9);/q2*-1;;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid?
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid has a molecular weight of 691.71 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 59827188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).