bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate

C33H17F18IrN2O2 — CID 134067877

IUPACbis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate
SMILESCC(=O)/C=C(/C)[O-].FC(F)(F)c1[c-]c(-c2ccc(C(F)(F)F)cn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccc(C(F)(F)F)cn2)cc(C(F)(F)F)c1.[Ir+3]
InChIInChI=1S/2C14H5F9N.C5H8O2.Ir/c2*15-12(16,17)8-1-2-11(24-6-8)7-3-9(13(18,19)20)5-10(4-7)14(21,22)23;1-4(6)3-5(2)7;/h2*1-3,5-6H;3,6H,1-2H3;/q2*-1;;+3/p-1/b;;4-3-;
InChIKeyJSCFSYYUWINXPC-DVACKJPTSA-M
MW1007.69 g/mol
LogP11.05
Rot. Bonds3

About bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate

bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate (PubChem CID 134067877) has the molecular formula C33H17F18IrN2O2 and a molecular weight of 1007.69 g/mol. Its IUPAC name is bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate.

Molecular Properties

Compound Namebis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate
PubChem CID134067877
Molecular FormulaC33H17F18IrN2O2
Molecular Weight1007.69 g/mol
Exact Mass1008.06
IUPAC Namebis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate
SMILESCC(=O)/C=C(/C)[O-].FC(F)(F)c1[c-]c(-c2ccc(C(F)(F)F)cn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccc(C(F)(F)F)cn2)cc(C(F)(F)F)c1.[Ir+3]
InChIInChI=1S/2C14H5F9N.C5H8O2.Ir/c2*15-12(16,17)8-1-2-11(24-6-8)7-3-9(13(18,19)20)5-10(4-7)14(21,22)23;1-4(6)3-5(2)7;/h2*1-3,5-6H;3,6H,1-2H3;/q2*-1;;+3/p-1/b;;4-3-;
InChIKeyJSCFSYYUWINXPC-DVACKJPTSA-M
XLogP11.05
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.69
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-1-methyl-3,5-bis(pyridin-2-ylmethylidene)piperidin-4-one
CID 2132479
(2Z,6E)-4-methyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one
CID 2320898
2-Phenyl-5-[[5-(trifluoromethyl)pyridin-3-yl]methyl]pyridine
CID 73347616
(1E,4E)-1-(6-methyl-2-pyridinyl)-5-pyridin-2-ylpenta-1,4-dien-3-one
CID 145977584
Bis[2-(2-pyridinyl-N)phenyl-C](2,4-pentanedionato-O2,O4)iridium(III)
CID 50878548
(3E,5E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155528527
(1E,3E,6E,8E)-1,9-dipyridin-3-ylnona-1,3,6,8-tetraen-5-one
CID 155530786
(3E,5E)-1-methyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155539695
(3E,5E)-3-[(2-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
CID 155550254
(3E,5E)-1-methyl-3-(pyridin-3-ylmethylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155552048
(1E,3E,6E,8E)-1,9-dipyridin-2-ylnona-1,3,6,8-tetraen-5-one
CID 155555038
(1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one
CID 155556750

Frequently Asked Questions

What is the IUPAC name of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate?
The IUPAC name of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate (CID 134067877) is bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate.
What is the SMILES notation for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate?
The canonical SMILES for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate is CC(=O)/C=C(/C)[O-].FC(F)(F)c1[c-]c(-c2ccc(C(F)(F)F)cn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccc(C(F)(F)F)cn2)cc(C(F)(F)F)c1.[Ir+3].
What is the InChIKey of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate?
The InChIKey is JSCFSYYUWINXPC-DVACKJPTSA-M. The full InChI is InChI=1S/2C14H5F9N.C5H8O2.Ir/c2*15-12(16,17)8-1-2-11(24-6-8)7-3-9(13(18,19)20)5-10(4-7)14(21,22)23;1-4(6)3-5(2)7;/h2*1-3,5-6H;3,6H,1-2H3;/q2*-1;;+3/p-1/b;;4-3-;.
What are the key properties of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate?
bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate has a molecular weight of 1007.69 g/mol, XLogP of 11.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate is sourced from PubChem (CID 134067877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).