2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(2,2-difluorocyclohexyl)pyridine;ethane;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium

C34H46F4IrN2O4 — CID 159210346

IUPAC2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(2,2-difluorocyclohexyl)pyridine;ethane;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium
SMILESCC.CC(=O)/C=C(/C)O.FC1(F)CCCCC1c1ccccn1.FC1(F)CCC[C-]=C1c1ccccn1.[H]/[O+]=C(\C)C=C(C)O.[Ir]
InChIInChI=1S/C11H13F2N.C11H10F2N.2C5H8O2.C2H6.Ir/c2*12-11(13)7-3-1-5-9(11)10-6-2-4-8-14-10;2*1-4(6)3-5(2)7;1-2;/h2,4,6,8-9H,1,3,5,7H2;2,4,6,8H,1,3,7H2;2*3,6H,1-2H3;1-2H3;/q;-1;;;;/p+1/b;;4-3-;;;
InChIKeyMAAFUVZRAHWUHL-YJOMATGOSA-O
MW814.96 g/mol
LogP9.54
Rot. Bonds4

About 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(2,2-difluorocyclohexyl)pyridine;ethane;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium

2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(2,2-difluorocyclohexyl)pyridine;ethane;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium (PubChem CID 159210346) has the molecular formula C34H46F4IrN2O4 and a molecular weight of 814.96 g/mol. Its IUPAC name is 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(2,2-difluorocyclohexyl)pyridine;ethane;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium.

Molecular Properties

Compound Name2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(2,2-difluorocyclohexyl)pyridine;ethane;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium
PubChem CID159210346
Molecular FormulaC34H46F4IrN2O4
Molecular Weight814.96 g/mol
Exact Mass815.30
IUPAC Name2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(2,2-difluorocyclohexyl)pyridine;ethane;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium
SMILESCC.CC(=O)/C=C(/C)O.FC1(F)CCCCC1c1ccccn1.FC1(F)CCC[C-]=C1c1ccccn1.[H]/[O+]=C(\C)C=C(C)O.[Ir]
InChIInChI=1S/C11H13F2N.C11H10F2N.2C5H8O2.C2H6.Ir/c2*12-11(13)7-3-1-5-9(11)10-6-2-4-8-14-10;2*1-4(6)3-5(2)7;1-2;/h2,4,6,8-9H,1,3,5,7H2;2,4,6,8H,1,3,7H2;2*3,6H,1-2H3;1-2H3;/q;-1;;;;/p+1/b;;4-3-;;;
InChIKeyMAAFUVZRAHWUHL-YJOMATGOSA-O
XLogP9.54
TPSA104.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.96
LogP ≤ 59.54
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'}

Analyze 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(2,2-difluorocyclohexyl)pyridine;ethane;(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
bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione
CID 172907491
tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel
CID 139134716
tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese
CID 139134718
tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;cobalt;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
CID 139134719
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
cobalt(3+);(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]pyridine)
CID 139198427
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
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
CID 139253798
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis((NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine)
CID 168342566

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(2,2-difluorocyclohexyl)pyridine;ethane;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium?
The IUPAC name of 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(2,2-difluorocyclohexyl)pyridine;ethane;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium (CID 159210346) is 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(2,2-difluorocyclohexyl)pyridine;ethane;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium.
What is the SMILES notation for 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(2,2-difluorocyclohexyl)pyridine;ethane;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium?
The canonical SMILES for 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(2,2-difluorocyclohexyl)pyridine;ethane;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium is CC.CC(=O)/C=C(/C)O.FC1(F)CCCCC1c1ccccn1.FC1(F)CCC[C-]=C1c1ccccn1.[H]/[O+]=C(\C)C=C(C)O.[Ir].
What is the InChIKey of 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(2,2-difluorocyclohexyl)pyridine;ethane;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium?
The InChIKey is MAAFUVZRAHWUHL-YJOMATGOSA-O. The full InChI is InChI=1S/C11H13F2N.C11H10F2N.2C5H8O2.C2H6.Ir/c2*12-11(13)7-3-1-5-9(11)10-6-2-4-8-14-10;2*1-4(6)3-5(2)7;1-2;/h2,4,6,8-9H,1,3,5,7H2;2,4,6,8H,1,3,7H2;2*3,6H,1-2H3;1-2H3;/q;-1;;;;/p+1/b;;4-3-;;;.
What are the key properties of 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(2,2-difluorocyclohexyl)pyridine;ethane;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium?
2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(2,2-difluorocyclohexyl)pyridine;ethane;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium has a molecular weight of 814.96 g/mol, XLogP of 9.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(2,2-difluorocyclohexyl)pyridine;ethane;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium is sourced from PubChem (CID 159210346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).