bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium

C37H25F4IrN3O3-2 — CID 58914246

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium
SMILESC=Cc1ccc(COc2cccnc2C(=O)O)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
InChIInChI=1S/C15H13NO3.2C11H6F2N.Ir/c1-2-11-5-7-12(8-6-11)10-19-13-4-3-9-16-14(13)15(17)18;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h2-9H,1,10H2,(H,17,18);2*1-4,6-7H;/q;2*-1;
InChIKeyICXRBXPCPDMHEA-UHFFFAOYSA-N
MW827.83 g/mol
LogP8.65
Rot. Bonds7

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium (PubChem CID 58914246) has the molecular formula C37H25F4IrN3O3-2 and a molecular weight of 827.83 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium
PubChem CID58914246
Molecular FormulaC37H25F4IrN3O3-2
Molecular Weight827.83 g/mol
Exact Mass828.15
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium
SMILESC=Cc1ccc(COc2cccnc2C(=O)O)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
InChIInChI=1S/C15H13NO3.2C11H6F2N.Ir/c1-2-11-5-7-12(8-6-11)10-19-13-4-3-9-16-14(13)15(17)18;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h2-9H,1,10H2,(H,17,18);2*1-4,6-7H;/q;2*-1;
InChIKeyICXRBXPCPDMHEA-UHFFFAOYSA-N
XLogP8.65
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.83
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(Trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylic acid
CID 22923901
2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
CID 153433146
4-Methyl-3-phenylmethoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid
CID 162731749
iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-xanthen-1-id-9-yl]pyridine;pyridine-2-carboxylic acid
CID 170514296
4-Methyl-3-(2-phenylethoxy)-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid
CID 175931634
3-[6-[4-[3,5-Bis[4-[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenyl]phenyl]phenoxy]hexoxy]pyridine-2-carboxylic acid
CID 102457697
3-[6-[4-[3,5-Bis[4-[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenyl]phenyl]phenoxy]hexoxy]pyridine-2-carboxylic acid;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);platinum
CID 139257779
3-[(4-Ethenylphenyl)methoxy]pyridine-2-carboxylic acid
CID 23061535
CID 57610391
CID 57610391
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-pent-4-enoxypyridine-2-carboxylic acid
CID 57610395
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-pentoxypyridine-2-carboxylic acid
CID 57610401
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;3-methoxypyridine-2-carboxylic acid
CID 57711857

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium (CID 58914246) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium is C=Cc1ccc(COc2cccnc2C(=O)O)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium?
The InChIKey is ICXRBXPCPDMHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3.2C11H6F2N.Ir/c1-2-11-5-7-12(8-6-11)10-19-13-4-3-9-16-14(13)15(17)18;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h2-9H,1,10H2,(H,17,18);2*1-4,6-7H;/q;2*-1;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium?
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium has a molecular weight of 827.83 g/mol, XLogP of 8.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium is sourced from PubChem (CID 58914246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).