bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid

C32H17F12Ir2N3O2-2 — CID 158682098

IUPACbis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid
SMILESFC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].[Ir]
InChIInChI=1S/2C13H6F6N.C6H5NO2.2Ir/c2*14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;8-6(9)5-3-1-2-4-7-5;;/h2*1-5,7H;1-4H,(H,8,9);;/q2*-1;;;
InChIKeyIJCBTLXPUSIHIU-UHFFFAOYSA-N
MW1087.92 g/mol
LogP9.95
Rot. Bonds3

About bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid

bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid (PubChem CID 158682098) has the molecular formula C32H17F12Ir2N3O2-2 and a molecular weight of 1087.92 g/mol. Its IUPAC name is bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid.

Molecular Properties

Compound Namebis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid
PubChem CID158682098
Molecular FormulaC32H17F12Ir2N3O2-2
Molecular Weight1087.92 g/mol
Exact Mass1089.04
IUPAC Namebis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid
SMILESFC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].[Ir]
InChIInChI=1S/2C13H6F6N.C6H5NO2.2Ir/c2*14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;8-6(9)5-3-1-2-4-7-5;;/h2*1-5,7H;1-4H,(H,8,9);;/q2*-1;;;
InChIKeyIJCBTLXPUSIHIU-UHFFFAOYSA-N
XLogP9.95
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.92
LogP ≤ 59.95
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
Chromium picolinate monohydrate
CID 22833491
Bis(2-(4,6-difluorophenyl)pyridinato-C2,N)(picolinato)iridium(III)
CID 71306701
tris(picolinato)manganese(II)
CID 163710
Chromium-picolinate
CID 625469
Tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
6-(6-Pyridin-2-yl-2-pyridinyl)pyridine-2-carboxylic acid
CID 90938789
Iridium(III) picolinate
CID 129737356
Chromium;tris(pyridine-2-carboxylic acid);hydrate
CID 129865579
Iridium;pyridine-2-carboxylic acid;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
CID 23568186
Iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 23568192
Iridium;pyridine-2-carboxylic acid;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone
CID 23568194

Frequently Asked Questions

What is the IUPAC name of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid?
The IUPAC name of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid (CID 158682098) is bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid.
What is the SMILES notation for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid?
The canonical SMILES for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid is FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].[Ir].
What is the InChIKey of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid?
The InChIKey is IJCBTLXPUSIHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H6F6N.C6H5NO2.2Ir/c2*14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;8-6(9)5-3-1-2-4-7-5;;/h2*1-5,7H;1-4H,(H,8,9);;/q2*-1;;;.
What are the key properties of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid?
bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid has a molecular weight of 1087.92 g/mol, XLogP of 9.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid is sourced from PubChem (CID 158682098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).