1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;iridium;pyridine-2-carboxylic acid

C20H12F5IrN2O3- — CID 168848341

IUPAC1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;iridium;pyridine-2-carboxylic acid
SMILESCc1ccnc(-c2[c-]cc(F)c(C(=O)C(F)(F)F)c2F)c1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C14H7F5NO.C6H5NO2.Ir/c1-7-4-5-20-10(6-7)8-2-3-9(15)11(12(8)16)13(21)14(17,18)19;8-6(9)5-3-1-2-4-7-5;/h3-6H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyHHJMQPYBPYTLCB-UHFFFAOYSA-N
MW615.53 g/mol
LogP4.66
Rot. Bonds3

About 1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;iridium;pyridine-2-carboxylic acid

1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;iridium;pyridine-2-carboxylic acid (PubChem CID 168848341) has the molecular formula C20H12F5IrN2O3- and a molecular weight of 615.53 g/mol. Its IUPAC name is 1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;iridium;pyridine-2-carboxylic acid
PubChem CID168848341
Molecular FormulaC20H12F5IrN2O3-
Molecular Weight615.53 g/mol
Exact Mass616.04
IUPAC Name1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;iridium;pyridine-2-carboxylic acid
SMILESCc1ccnc(-c2[c-]cc(F)c(C(=O)C(F)(F)F)c2F)c1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C14H7F5NO.C6H5NO2.Ir/c1-7-4-5-20-10(6-7)8-2-3-9(15)11(12(8)16)13(21)14(17,18)19;8-6(9)5-3-1-2-4-7-5;/h3-6H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyHHJMQPYBPYTLCB-UHFFFAOYSA-N
XLogP4.66
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.53
LogP ≤ 54.66
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

Bis(2-(4,6-difluorophenyl)pyridinato-C2,N)(picolinato)iridium(III)
CID 71306701
[3,4'-Bipyridine]-2'-carboxylic acid
CID 46316068
(4,4'-Bipyridine)-2-carboxylic acid
CID 46316069
[3,3'-Bipyridine]-6-carboxylic acid
CID 46316070
5-(1,1,2-Trifluoroethyl)pyridine-2-carboxylic acid
CID 142789603
(SP-4-1)-Bis(2-pyridinecarboxylato-|EN1,|EO2)copper
CID 24182871
5-(1,1,2,2-Tetrafluoroethyl)pyridine-2-carboxylic acid
CID 165672526
5-(1,2,2,2-Tetrafluoroethyl)pyridine-2-carboxylic acid
CID 167719938
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

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 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) is 1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;iridium;pyridine-2-carboxylic acid is Cc1ccnc(-c2[c-]cc(F)c(C(=O)C(F)(F)F)c2F)c1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;iridium;pyridine-2-carboxylic acid?
The InChIKey is HHJMQPYBPYTLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F5NO.C6H5NO2.Ir/c1-7-4-5-20-10(6-7)8-2-3-9(15)11(12(8)16)13(21)14(17,18)19;8-6(9)5-3-1-2-4-7-5;/h3-6H,1H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of 1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;iridium;pyridine-2-carboxylic acid?
1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;iridium;pyridine-2-carboxylic acid has a molecular weight of 615.53 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 168848341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).