ethane;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium

C32H32F12IrN2O4 — CID 157302083

IUPACethane;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium
SMILESCC.CC(=O)/C=C(/C)O.FC1(F)C=C(c2ccccn2)C(F)(F)C1(F)F.FC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.[H]/[O+]=C(\C)C=C(C)O.[Ir]
InChIInChI=1S/C10H5F6N.C10H4F6N.2C5H8O2.C2H6.Ir/c2*11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;2*1-4(6)3-5(2)7;1-2;/h1-5H;1-4H;2*3,6H,1-2H3;1-2H3;/q;-1;;;;/p+1/b;;4-3-;;;
InChIKeyRMITVQQEKPURSE-YJOMATGOSA-O
MW928.81 g/mol
LogP9.65
Rot. Bonds4

About ethane;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium

ethane;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium (PubChem CID 157302083) has the molecular formula C32H32F12IrN2O4 and a molecular weight of 928.81 g/mol. Its IUPAC name is ethane;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium.

Molecular Properties

Compound Nameethane;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium
PubChem CID157302083
Molecular FormulaC32H32F12IrN2O4
Molecular Weight928.81 g/mol
Exact Mass929.18
IUPAC Nameethane;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium
SMILESCC.CC(=O)/C=C(/C)O.FC1(F)C=C(c2ccccn2)C(F)(F)C1(F)F.FC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.[H]/[O+]=C(\C)C=C(C)O.[Ir]
InChIInChI=1S/C10H5F6N.C10H4F6N.2C5H8O2.C2H6.Ir/c2*11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;2*1-4(6)3-5(2)7;1-2;/h1-5H;1-4H;2*3,6H,1-2H3;1-2H3;/q;-1;;;;/p+1/b;;4-3-;;;
InChIKeyRMITVQQEKPURSE-YJOMATGOSA-O
XLogP9.65
TPSA104.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.81
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze ethane;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium with MolForge

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Related Compounds

Bis[2-(2-pyridinyl-N)phenyl-C](2,4-pentanedionato-O2,O4)iridium(III)
CID 50878548
neodymium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)
CID 139172086
praseodymium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)
CID 139172087
cerium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)
CID 139172088
tris-(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-4,6-octadionato-O,O')-(2,2'-bipyridine-N,N')-Dysprosium(III)
CID 139201595
tris(1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedionate) mono(bipyridine)erbium(III)
CID 168354687
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-[difluoro(phenyl)methyl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57739227
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;platinum
CID 57872796
(Z)-4-hydroxypent-3-en-2-one;2-(2-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyridine;platinum
CID 57872960
N,N-dimethyl-2-[3-(trifluoromethyl)benzene-2-id-1-yl]pyridin-4-amine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57873143
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57873284

Frequently Asked Questions

What is the IUPAC name of ethane;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium?
The IUPAC name of ethane;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium (CID 157302083) is ethane;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium.
What is the SMILES notation for ethane;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium?
The canonical SMILES for ethane;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium is CC.CC(=O)/C=C(/C)O.FC1(F)C=C(c2ccccn2)C(F)(F)C1(F)F.FC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.[H]/[O+]=C(\C)C=C(C)O.[Ir].
What is the InChIKey of ethane;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium?
The InChIKey is RMITVQQEKPURSE-YJOMATGOSA-O. The full InChI is InChI=1S/C10H5F6N.C10H4F6N.2C5H8O2.C2H6.Ir/c2*11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;2*1-4(6)3-5(2)7;1-2;/h1-5H;1-4H;2*3,6H,1-2H3;1-2H3;/q;-1;;;;/p+1/b;;4-3-;;;.
What are the key properties of ethane;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium?
ethane;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium has a molecular weight of 928.81 g/mol, XLogP of 9.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium is sourced from PubChem (CID 157302083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).