1,3-dimethylbenzene-6-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium

C13H11F6IrO2- — CID 168812323

IUPAC1,3-dimethylbenzene-6-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
SMILESCc1[c-]ccc(C)c1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C8H9.C5H2F6O2.Ir/c1-7-4-3-5-8(2)6-7;6-4(7,8)2(12)1-3(13)5(9,10)11;/h3-4,6H,1-2H3;1,12H;/q-1;;/b;2-1-;
InChIKeyVNQCYBDVAIVZGY-FJOGWHKWSA-N
MW505.43 g/mol
LogP4.22
Rot. Bonds1

About 1,3-dimethylbenzene-6-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium

1,3-dimethylbenzene-6-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium (PubChem CID 168812323) has the molecular formula C13H11F6IrO2- and a molecular weight of 505.43 g/mol. Its IUPAC name is 1,3-dimethylbenzene-6-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name1,3-dimethylbenzene-6-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
PubChem CID168812323
Molecular FormulaC13H11F6IrO2-
Molecular Weight505.43 g/mol
Exact Mass506.03
IUPAC Name1,3-dimethylbenzene-6-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
SMILESCc1[c-]ccc(C)c1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C8H9.C5H2F6O2.Ir/c1-7-4-3-5-8(2)6-7;6-4(7,8)2(12)1-3(13)5(9,10)11;/h3-4,6H,1-2H3;1,12H;/q-1;;/b;2-1-;
InChIKeyVNQCYBDVAIVZGY-FJOGWHKWSA-N
XLogP4.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 54.22
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylbenzene-6-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 1,3-dimethylbenzene-6-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium (CID 168812323) is 1,3-dimethylbenzene-6-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 1,3-dimethylbenzene-6-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 1,3-dimethylbenzene-6-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium is Cc1[c-]ccc(C)c1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir].
What is the InChIKey of 1,3-dimethylbenzene-6-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is VNQCYBDVAIVZGY-FJOGWHKWSA-N. The full InChI is InChI=1S/C8H9.C5H2F6O2.Ir/c1-7-4-3-5-8(2)6-7;6-4(7,8)2(12)1-3(13)5(9,10)11;/h3-4,6H,1-2H3;1,12H;/q-1;;/b;2-1-;.
What are the key properties of 1,3-dimethylbenzene-6-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?
1,3-dimethylbenzene-6-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 505.43 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylbenzene-6-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 168812323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).