iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid

C17H9F8IrN2O2- — CID 59005871

IUPACiridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid
SMILESFC1(F)[C-]=C(c2ccccn2)C(F)(F)C(F)(F)C1(F)F.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C11H4F8N.C6H5NO2.Ir/c12-8(13)5-6(7-3-1-2-4-20-7)9(14,15)11(18,19)10(8,16)17;8-6(9)5-3-1-2-4-7-5;/h1-4H;1-4H,(H,8,9);/q-1;;
InChIKeyGOXYUPDTLBTZFG-UHFFFAOYSA-N
MW617.47 g/mol
LogP4.60
Rot. Bonds2

About iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid

iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid (PubChem CID 59005871) has the molecular formula C17H9F8IrN2O2- and a molecular weight of 617.47 g/mol. Its IUPAC name is iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid
PubChem CID59005871
Molecular FormulaC17H9F8IrN2O2-
Molecular Weight617.47 g/mol
Exact Mass618.02
IUPAC Nameiridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid
SMILESFC1(F)[C-]=C(c2ccccn2)C(F)(F)C(F)(F)C1(F)F.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C11H4F8N.C6H5NO2.Ir/c12-8(13)5-6(7-3-1-2-4-20-7)9(14,15)11(18,19)10(8,16)17;8-6(9)5-3-1-2-4-7-5;/h1-4H;1-4H,(H,8,9);/q-1;;
InChIKeyGOXYUPDTLBTZFG-UHFFFAOYSA-N
XLogP4.60
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid with MolForge

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Related Compounds

Chromium tripicolinate
CID 56840998
6-[[2-Phenyl-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 60151152
5-(trifluoromethyl)pyridine-2-carboxylic Acid
CID 10910349
Bis(2-(4,6-difluorophenyl)pyridinato-C2,N)(picolinato)iridium(III)
CID 71306701
[3,4'-Bipyridine]-2'-carboxylic acid
CID 46316068
5-(Difluoromethyl)pyridine-2-carboxylic acid
CID 23145481
(4,4'-Bipyridine)-2-carboxylic acid
CID 46316069
[3,3'-Bipyridine]-6-carboxylic acid
CID 46316070
(2,3'-Bipyridine)-2'-carboxylic acid
CID 67843457
Indolizine-5-carboxylic acid
CID 83679019
Calcium dipicolinate trihydrate
CID 129655055
Chromium-picolinate
CID 625469

Frequently Asked Questions

What is the IUPAC name of iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid?
The IUPAC name of iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid (CID 59005871) is iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid.
What is the SMILES notation for iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid?
The canonical SMILES for iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid is FC1(F)[C-]=C(c2ccccn2)C(F)(F)C(F)(F)C1(F)F.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid?
The InChIKey is GOXYUPDTLBTZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F8N.C6H5NO2.Ir/c12-8(13)5-6(7-3-1-2-4-20-7)9(14,15)11(18,19)10(8,16)17;8-6(9)5-3-1-2-4-7-5;/h1-4H;1-4H,(H,8,9);/q-1;;.
What are the key properties of iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid?
iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid has a molecular weight of 617.47 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid is sourced from PubChem (CID 59005871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).