2-(6,6-difluorocyclohexen-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C16H19F2IrNO2 — CID 59005743

IUPAC2-(6,6-difluorocyclohexen-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESFC1(F)CCC[C-]=C1c1ccccn1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C11H10F2N.C5H8O2.Ir/c12-11(13)7-3-1-5-9(11)10-6-2-4-8-14-10;1-4(6)3-5(2)7;/h2,4,6,8H,1,3,7H2;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyAEDQJMLKMKIMAZ-LWFKIUJUSA-O
MW487.55 g/mol
LogP4.10
Rot. Bonds2

About 2-(6,6-difluorocyclohexen-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

2-(6,6-difluorocyclohexen-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 59005743) has the molecular formula C16H19F2IrNO2 and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-(6,6-difluorocyclohexen-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name2-(6,6-difluorocyclohexen-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID59005743
Molecular FormulaC16H19F2IrNO2
Molecular Weight487.55 g/mol
Exact Mass488.10
IUPAC Name2-(6,6-difluorocyclohexen-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESFC1(F)CCC[C-]=C1c1ccccn1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C11H10F2N.C5H8O2.Ir/c12-11(13)7-3-1-5-9(11)10-6-2-4-8-14-10;1-4(6)3-5(2)7;/h2,4,6,8H,1,3,7H2;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyAEDQJMLKMKIMAZ-LWFKIUJUSA-O
XLogP4.10
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 54.10
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'}

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Related Compounds

Bis[2-(2-pyridinyl-N)phenyl-C](2,4-pentanedionato-O2,O4)iridium(III)
CID 50878548
4-(5-Fluoropyridin-2-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278213
3-(3-Fluoropyridin-2-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278216
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
CID 156278269
4-(5-Fluoropyridin-2-yl)-7-hydroxy-2-methylcyclohepta-2,4,6-trien-1-one
CID 156278273
N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron
CID 134923901
N-tert-butyl-1-pyridin-2-ylmethanimine oxide;cobalt;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one)
CID 134924656
N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel
CID 134924963
N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);zinc
CID 134925607
cobalt(2+);tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1-tetradecylpyridin-1-ium
CID 139182362
(Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
CID 20807125

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-difluorocyclohexen-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 2-(6,6-difluorocyclohexen-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 59005743) is 2-(6,6-difluorocyclohexen-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 2-(6,6-difluorocyclohexen-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 2-(6,6-difluorocyclohexen-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is 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;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is AEDQJMLKMKIMAZ-LWFKIUJUSA-O. The full InChI is InChI=1S/C11H10F2N.C5H8O2.Ir/c12-11(13)7-3-1-5-9(11)10-6-2-4-8-14-10;1-4(6)3-5(2)7;/h2,4,6,8H,1,3,7H2;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 2-(6,6-difluorocyclohexen-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
2-(6,6-difluorocyclohexen-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 487.55 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-difluorocyclohexen-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 59005743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).