bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-(trifluoromethyl)pyridine-3-carboxylic acid

C29H16F7IrN3O2-2 — CID 58997819

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1cnccc1C(F)(F)F.[Ir]
InChIInChI=1S/2C11H6F2N.C7H4F3NO2.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-7(9,10)5-1-2-11-3-4(5)6(12)13;/h2*1-4,6-7H;1-3H,(H,12,13);/q2*-1;;
InChIKeyOHRUELJNQUKDOE-UHFFFAOYSA-N
MW763.67 g/mol
LogP7.45
Rot. Bonds3

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-(trifluoromethyl)pyridine-3-carboxylic acid

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 58997819) has the molecular formula C29H16F7IrN3O2-2 and a molecular weight of 763.67 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID58997819
Molecular FormulaC29H16F7IrN3O2-2
Molecular Weight763.67 g/mol
Exact Mass764.08
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1cnccc1C(F)(F)F.[Ir]
InChIInChI=1S/2C11H6F2N.C7H4F3NO2.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-7(9,10)5-1-2-11-3-4(5)6(12)13;/h2*1-4,6-7H;1-3H,(H,12,13);/q2*-1;;
InChIKeyOHRUELJNQUKDOE-UHFFFAOYSA-N
XLogP7.45
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.67
LogP ≤ 57.45
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

3-pyridin-3-yl-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 118746852
Iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine;pyridine-2-carboxylic acid
CID 57623718
5-[2-[6-[4-[[6-(Trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]-2-pyridinyl]ethyl]pyridine-3-carboxylic acid
CID 71120786
Iridium;4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid
CID 135993594
Iridium;2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid
CID 136013306
5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-6-methylpyridine-3-carboxylic acid
CID 156476694
Bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid
CID 158682098
1-[2,6-Difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;iridium;pyridine-2-carboxylic acid
CID 168848341
1-[1-[(Methylideneamino)methyl]cyclopropyl]-6-[2-(trifluoromethyl)-4-pyridinyl]indolizine-2-carboxylic acid
CID 169629324
Copper bis(6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylate)
CID 168307437
Benzoic acid;palladium(2+);bis(2-phenylpyridine)
CID 176421211
2-(2,4-Difluorobenzene-6-id-1-yl)-4-prop-2-enylpyridine;iridium;pyridine-2-carboxylic acid
CID 57653786

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-(trifluoromethyl)pyridine-3-carboxylic acid (CID 58997819) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-(trifluoromethyl)pyridine-3-carboxylic acid is Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1cnccc1C(F)(F)F.[Ir].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is OHRUELJNQUKDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H6F2N.C7H4F3NO2.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-7(9,10)5-1-2-11-3-4(5)6(12)13;/h2*1-4,6-7H;1-3H,(H,12,13);/q2*-1;;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-(trifluoromethyl)pyridine-3-carboxylic acid?
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 763.67 g/mol, XLogP of 7.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 58997819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).