bis(acetonitrile);cycloocta-1,5-diene;iridium;tetrafluoroborate

C12H18BF4IrN2- — CID 170909785

IUPACbis(acetonitrile);cycloocta-1,5-diene;iridium;tetrafluoroborate
SMILESC1=CCCC=CCC1.CC#N.CC#N.F[B-](F)(F)F.[Ir]
InChIInChI=1S/C8H12.2C2H3N.BF4.Ir/c1-2-4-6-8-7-5-3-1;2*1-2-3;2-1(3,4)5;/h1-2,7-8H,3-6H2;2*1H3;;/q;;;-1;
InChIKeyMPKOISRNESCABF-UHFFFAOYSA-N
MW469.31 g/mol
LogP5.03
Rot. Bonds

About bis(acetonitrile);cycloocta-1,5-diene;iridium;tetrafluoroborate

bis(acetonitrile);cycloocta-1,5-diene;iridium;tetrafluoroborate (PubChem CID 170909785) has the molecular formula C12H18BF4IrN2- and a molecular weight of 469.31 g/mol. Its IUPAC name is bis(acetonitrile);cycloocta-1,5-diene;iridium;tetrafluoroborate.

Molecular Properties

Compound Namebis(acetonitrile);cycloocta-1,5-diene;iridium;tetrafluoroborate
PubChem CID170909785
Molecular FormulaC12H18BF4IrN2-
Molecular Weight469.31 g/mol
Exact Mass470.11
IUPAC Namebis(acetonitrile);cycloocta-1,5-diene;iridium;tetrafluoroborate
SMILESC1=CCCC=CCC1.CC#N.CC#N.F[B-](F)(F)F.[Ir]
InChIInChI=1S/C8H12.2C2H3N.BF4.Ir/c1-2-4-6-8-7-5-3-1;2*1-2-3;2-1(3,4)5;/h1-2,7-8H,3-6H2;2*1H3;;/q;;;-1;
InChIKeyMPKOISRNESCABF-UHFFFAOYSA-N
XLogP5.03
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.31
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 bis(acetonitrile);cycloocta-1,5-diene;iridium;tetrafluoroborate?
The IUPAC name of bis(acetonitrile);cycloocta-1,5-diene;iridium;tetrafluoroborate (CID 170909785) is bis(acetonitrile);cycloocta-1,5-diene;iridium;tetrafluoroborate.
What is the SMILES notation for bis(acetonitrile);cycloocta-1,5-diene;iridium;tetrafluoroborate?
The canonical SMILES for bis(acetonitrile);cycloocta-1,5-diene;iridium;tetrafluoroborate is C1=CCCC=CCC1.CC#N.CC#N.F[B-](F)(F)F.[Ir].
What is the InChIKey of bis(acetonitrile);cycloocta-1,5-diene;iridium;tetrafluoroborate?
The InChIKey is MPKOISRNESCABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12.2C2H3N.BF4.Ir/c1-2-4-6-8-7-5-3-1;2*1-2-3;2-1(3,4)5;/h1-2,7-8H,3-6H2;2*1H3;;/q;;;-1;.
What are the key properties of bis(acetonitrile);cycloocta-1,5-diene;iridium;tetrafluoroborate?
bis(acetonitrile);cycloocta-1,5-diene;iridium;tetrafluoroborate has a molecular weight of 469.31 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);cycloocta-1,5-diene;iridium;tetrafluoroborate is sourced from PubChem (CID 170909785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).