[(eta4-1,5-Cyclooctadiene)IrIbis-(1,3-dimethylimidazol-2-ylidene)]BF4

C18H28BF4IrN4- — CID 78224400

IUPAC—
SMILESC1=C\CC/C=C\CC/1.CN1[C]N(C)C=C1.CN1[C]N(C)C=C1.F[B-](F)(F)F.[Ir]
InChIInChI=1S/C8H12.2C5H8N2.BF4.Ir/c1-2-4-6-8-7-5-3-1;2*1-6-3-4-7(2)5-6;2-1(3,4)5;/h1-2,7-8H,3-6H2;2*3-4H,1-2H3;;/q;;;-1;/b2-1-,8-7-;;;;
InChIKeyFLPPIZQJGFHHKV-SUESZSCISA-N
MW579.47 g/mol
LogP4.63
Rot. Bonds

About [(eta4-1,5-Cyclooctadiene)IrIbis-(1,3-dimethylimidazol-2-ylidene)]BF4

[(eta4-1,5-Cyclooctadiene)IrIbis-(1,3-dimethylimidazol-2-ylidene)]BF4 (PubChem CID 78224400) has the molecular formula C18H28BF4IrN4- and a molecular weight of 579.47 g/mol.

Molecular Properties

Compound Name[(eta4-1,5-Cyclooctadiene)IrIbis-(1,3-dimethylimidazol-2-ylidene)]BF4
PubChem CID78224400
Molecular FormulaC18H28BF4IrN4-
Molecular Weight579.47 g/mol
Exact Mass580.20
IUPAC Name—
SMILESC1=C\CC/C=C\CC/1.CN1[C]N(C)C=C1.CN1[C]N(C)C=C1.F[B-](F)(F)F.[Ir]
InChIInChI=1S/C8H12.2C5H8N2.BF4.Ir/c1-2-4-6-8-7-5-3-1;2*1-6-3-4-7(2)5-6;2-1(3,4)5;/h1-2,7-8H,3-6H2;2*3-4H,1-2H3;;/q;;;-1;/b2-1-,8-7-;;;;
InChIKeyFLPPIZQJGFHHKV-SUESZSCISA-N
XLogP4.63
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(eta4-1,5-Cyclooctadiene)IrIbis-(1,3-dimethylimidazol-2-ylidene)]BF4?
The IUPAC name of [(eta4-1,5-Cyclooctadiene)IrIbis-(1,3-dimethylimidazol-2-ylidene)]BF4 (CID 78224400) is not available.
What is the SMILES notation for [(eta4-1,5-Cyclooctadiene)IrIbis-(1,3-dimethylimidazol-2-ylidene)]BF4?
The canonical SMILES for [(eta4-1,5-Cyclooctadiene)IrIbis-(1,3-dimethylimidazol-2-ylidene)]BF4 is C1=C\CC/C=C\CC/1.CN1[C]N(C)C=C1.CN1[C]N(C)C=C1.F[B-](F)(F)F.[Ir].
What is the InChIKey of [(eta4-1,5-Cyclooctadiene)IrIbis-(1,3-dimethylimidazol-2-ylidene)]BF4?
The InChIKey is FLPPIZQJGFHHKV-SUESZSCISA-N. The full InChI is InChI=1S/C8H12.2C5H8N2.BF4.Ir/c1-2-4-6-8-7-5-3-1;2*1-6-3-4-7(2)5-6;2-1(3,4)5;/h1-2,7-8H,3-6H2;2*3-4H,1-2H3;;/q;;;-1;/b2-1-,8-7-;;;;.
What are the key properties of [(eta4-1,5-Cyclooctadiene)IrIbis-(1,3-dimethylimidazol-2-ylidene)]BF4?
[(eta4-1,5-Cyclooctadiene)IrIbis-(1,3-dimethylimidazol-2-ylidene)]BF4 has a molecular weight of 579.47 g/mol, XLogP of 4.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(eta4-1,5-Cyclooctadiene)IrIbis-(1,3-dimethylimidazol-2-ylidene)]BF4 is sourced from PubChem (CID 78224400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).