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

C16H9F6IrN2O2- — CID 59005673

IUPAC2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;pyridine-2-carboxylic acid
SMILESFC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C10H4F6N.C6H5NO2.Ir/c11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;8-6(9)5-3-1-2-4-7-5;/h1-4H;1-4H,(H,8,9);/q-1;;
InChIKeyXZWFYFLPTLXJRX-UHFFFAOYSA-N
MW567.47 g/mol
LogP3.96
Rot. Bonds2

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

2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;pyridine-2-carboxylic acid (PubChem CID 59005673) has the molecular formula C16H9F6IrN2O2- and a molecular weight of 567.47 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;pyridine-2-carboxylic acid
PubChem CID59005673
Molecular FormulaC16H9F6IrN2O2-
Molecular Weight567.47 g/mol
Exact Mass568.02
IUPAC Name2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;pyridine-2-carboxylic acid
SMILESFC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C10H4F6N.C6H5NO2.Ir/c11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;8-6(9)5-3-1-2-4-7-5;/h1-4H;1-4H,(H,8,9);/q-1;;
InChIKeyXZWFYFLPTLXJRX-UHFFFAOYSA-N
XLogP3.96
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.47
LogP ≤ 53.96
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'}

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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
CU-Pda-pic
CID 133065582
Indolizine-5-carboxylic acid
CID 83679019
(SP-4-1)-Bis(2-pyridinecarboxylato-|EN1,|EO2)copper
CID 24182871
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
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-ferrabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594099
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9-plumbabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594208
2,2'-Bipyridine-6-carboxylic acid
CID 11030830

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;pyridine-2-carboxylic acid (CID 59005673) is 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;pyridine-2-carboxylic acid is FC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;pyridine-2-carboxylic acid?
The InChIKey is XZWFYFLPTLXJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F6N.C6H5NO2.Ir/c11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;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 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;pyridine-2-carboxylic acid?
2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;pyridine-2-carboxylic acid has a molecular weight of 567.47 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 59005673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).