iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine

C24H14F6IrN3O2- — CID 58756210

IUPACiridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine
SMILESFC(F)(F)c1c[c-]c(-c2nccnc2-c2ccc(C(F)(F)F)cc2)cc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C18H9F6N2.C6H5NO2.Ir/c19-17(20,21)13-5-1-11(2-6-13)15-16(26-10-9-25-15)12-3-7-14(8-4-12)18(22,23)24;8-6(9)5-3-1-2-4-7-5;/h1-3,5-10H;1-4H,(H,8,9);/q-1;;
InChIKeyTUHINVYCCZNVBP-UHFFFAOYSA-N
MW682.60 g/mol
LogP6.43
Rot. Bonds3

About iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine

iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine (PubChem CID 58756210) has the molecular formula C24H14F6IrN3O2- and a molecular weight of 682.60 g/mol. Its IUPAC name is iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine.

Molecular Properties

Compound Nameiridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine
PubChem CID58756210
Molecular FormulaC24H14F6IrN3O2-
Molecular Weight682.60 g/mol
Exact Mass683.06
IUPAC Nameiridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine
SMILESFC(F)(F)c1c[c-]c(-c2nccnc2-c2ccc(C(F)(F)F)cc2)cc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C18H9F6N2.C6H5NO2.Ir/c19-17(20,21)13-5-1-11(2-6-13)15-16(26-10-9-25-15)12-3-7-14(8-4-12)18(22,23)24;8-6(9)5-3-1-2-4-7-5;/h1-3,5-10H;1-4H,(H,8,9);/q-1;;
InChIKeyTUHINVYCCZNVBP-UHFFFAOYSA-N
XLogP6.43
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.60
LogP ≤ 56.43
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

6-[[2-Phenyl-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 60151152
1-(4-fluorobenzyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 21892207
1-(2,4-difluorobenzyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 21892212
US10752596, Example 24
CID 138532224
US10752596, Example 36
CID 138532406
US10752596, Example 13
CID 138653960
Bis(2-(4,6-difluorophenyl)pyridinato-C2,N)(picolinato)iridium(III)
CID 71306701
1-[(2,3,4-Trifluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 44549387
5-[4-(Trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 52983951
5-(Pyrazin-2-yl)pyridine-2-carboxylic acid
CID 63968157
1-[(2-Fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 44549264
Methyl 3-[4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrazine-6-carboxylate
CID 162403646

Frequently Asked Questions

What is the IUPAC name of iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine?
The IUPAC name of iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine (CID 58756210) is iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine.
What is the SMILES notation for iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine?
The canonical SMILES for iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine is FC(F)(F)c1c[c-]c(-c2nccnc2-c2ccc(C(F)(F)F)cc2)cc1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine?
The InChIKey is TUHINVYCCZNVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6N2.C6H5NO2.Ir/c19-17(20,21)13-5-1-11(2-6-13)15-16(26-10-9-25-15)12-3-7-14(8-4-12)18(22,23)24;8-6(9)5-3-1-2-4-7-5;/h1-3,5-10H;1-4H,(H,8,9);/q-1;;.
What are the key properties of iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine?
iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine has a molecular weight of 682.60 g/mol, XLogP of 6.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine is sourced from PubChem (CID 58756210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).