2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C15H7F12IrNO2 — CID 59005809

IUPAC2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESFC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.[H]/[O+]=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C10H4F6N.C5H2F6O2.Ir/c11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-4H;1,12H;/q-1;;/p+1/b;2-1-;
InChIKeyYRSPVHUKSGWAKH-FJOGWHKWSA-O
MW653.42 g/mol
LogP5.28
Rot. Bonds2

About 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 59005809) has the molecular formula C15H7F12IrNO2 and a molecular weight of 653.42 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID59005809
Molecular FormulaC15H7F12IrNO2
Molecular Weight653.42 g/mol
Exact Mass653.99
IUPAC Name2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESFC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.[H]/[O+]=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C10H4F6N.C5H2F6O2.Ir/c11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-4H;1,12H;/q-1;;/p+1/b;2-1-;
InChIKeyYRSPVHUKSGWAKH-FJOGWHKWSA-O
XLogP5.28
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.42
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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5-(5-Fluoropyridin-2-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278240
3-(5-Fluoropyridin-2-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
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3,3,3-Trifluoro-1-pyridin-2-ylprop-1-en-2-ol
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bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);iron(3+);4-pyridin-2-yl-1,2-dithia-5-aza-3-azanidacyclopent-4-ene
CID 139128269
Iridium;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine
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(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(trifluoromethyl)pyridine
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(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine
CID 23526357
2-(4-fluorobenzene-6-id-1-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 23527819
2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 57528115
2,6-difluoro-3-(4-fluoro-2-pyridinyl)-4H-pyridin-4-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 57604110

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 59005809) is 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is FC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.[H]/[O+]=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir].
What is the InChIKey of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is YRSPVHUKSGWAKH-FJOGWHKWSA-O. The full InChI is InChI=1S/C10H4F6N.C5H2F6O2.Ir/c11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-4H;1,12H;/q-1;;/p+1/b;2-1-;.
What are the key properties of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 653.42 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 59005809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).