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

C15H20F2IrN2O2 — CID 59005671

IUPAC2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCn1ccnc1C1=[C-]CCCC1(F)F.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C10H11F2N2.C5H8O2.Ir/c1-14-7-6-13-9(14)8-4-2-3-5-10(8,11)12;1-4(6)3-5(2)7;/h6-7H,2-3,5H2,1H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyNGHJFSHNGQXAJH-LWFKIUJUSA-O
MW490.55 g/mol
LogP3.44
Rot. Bonds2

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

2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 59005671) has the molecular formula C15H20F2IrN2O2 and a molecular weight of 490.55 g/mol. Its IUPAC name is 2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID59005671
Molecular FormulaC15H20F2IrN2O2
Molecular Weight490.55 g/mol
Exact Mass491.11
IUPAC Name2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCn1ccnc1C1=[C-]CCCC1(F)F.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C10H11F2N2.C5H8O2.Ir/c1-14-7-6-13-9(14)8-4-2-3-5-10(8,11)12;1-4(6)3-5(2)7;/h6-7H,2-3,5H2,1H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyNGHJFSHNGQXAJH-LWFKIUJUSA-O
XLogP3.44
TPSA59.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;platinum
CID 58517613
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium
CID 58517871
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole
CID 59005766
Bis(2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole);bis(4-hydroxypent-3-en-2-ylideneoxidanium);bis(iridium)
CID 160270600
(Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-2-phenylimidazole
CID 57596145
2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57596156
(Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;platinum
CID 58517963
(Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium
CID 58518012

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 59005671) is 2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is Cn1ccnc1C1=[C-]CCCC1(F)F.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of 2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is NGHJFSHNGQXAJH-LWFKIUJUSA-O. The full InChI is InChI=1S/C10H11F2N2.C5H8O2.Ir/c1-14-7-6-13-9(14)8-4-2-3-5-10(8,11)12;1-4(6)3-5(2)7;/h6-7H,2-3,5H2,1H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 490.55 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 59005671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).