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

C12H18B4F16IrN2-4 — CID 173088777

IUPACbis(acetonitrile);(5Z)-cycloocta-1,5-diene;iridium;tetratetrafluoroborate
SMILESC1=CCC/C=C\CC1.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Ir]
InChIInChI=1S/C8H12.2C2H3N.4BF4.Ir/c1-2-4-6-8-7-5-3-1;2*1-2-3;4*2-1(3,4)5;/h1-2,7-8H,3-6H2;2*1H3;;;;;/q;;;4*-1;/b2-1-,8-7?;;;;;;;
InChIKeyDXLSBTHWURPADP-RRJKIWLNSA-N
MW729.72 g/mol
LogP8.93
Rot. Bonds

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

bis(acetonitrile);(5Z)-cycloocta-1,5-diene;iridium;tetratetrafluoroborate (PubChem CID 173088777) has the molecular formula C12H18B4F16IrN2-4 and a molecular weight of 729.72 g/mol. Its IUPAC name is bis(acetonitrile);(5Z)-cycloocta-1,5-diene;iridium;tetratetrafluoroborate.

Molecular Properties

Compound Namebis(acetonitrile);(5Z)-cycloocta-1,5-diene;iridium;tetratetrafluoroborate
PubChem CID173088777
Molecular FormulaC12H18B4F16IrN2-4
Molecular Weight729.72 g/mol
Exact Mass731.12
IUPAC Namebis(acetonitrile);(5Z)-cycloocta-1,5-diene;iridium;tetratetrafluoroborate
SMILESC1=CCC/C=C\CC1.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Ir]
InChIInChI=1S/C8H12.2C2H3N.4BF4.Ir/c1-2-4-6-8-7-5-3-1;2*1-2-3;4*2-1(3,4)5;/h1-2,7-8H,3-6H2;2*1H3;;;;;/q;;;4*-1;/b2-1-,8-7?;;;;;;;
InChIKeyDXLSBTHWURPADP-RRJKIWLNSA-N
XLogP8.93
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.72
LogP ≤ 58.93
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);(5Z)-cycloocta-1,5-diene;iridium;tetratetrafluoroborate?
The IUPAC name of bis(acetonitrile);(5Z)-cycloocta-1,5-diene;iridium;tetratetrafluoroborate (CID 173088777) is bis(acetonitrile);(5Z)-cycloocta-1,5-diene;iridium;tetratetrafluoroborate.
What is the SMILES notation for bis(acetonitrile);(5Z)-cycloocta-1,5-diene;iridium;tetratetrafluoroborate?
The canonical SMILES for bis(acetonitrile);(5Z)-cycloocta-1,5-diene;iridium;tetratetrafluoroborate is C1=CCC/C=C\CC1.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Ir].
What is the InChIKey of bis(acetonitrile);(5Z)-cycloocta-1,5-diene;iridium;tetratetrafluoroborate?
The InChIKey is DXLSBTHWURPADP-RRJKIWLNSA-N. The full InChI is InChI=1S/C8H12.2C2H3N.4BF4.Ir/c1-2-4-6-8-7-5-3-1;2*1-2-3;4*2-1(3,4)5;/h1-2,7-8H,3-6H2;2*1H3;;;;;/q;;;4*-1;/b2-1-,8-7?;;;;;;;.
What are the key properties of bis(acetonitrile);(5Z)-cycloocta-1,5-diene;iridium;tetratetrafluoroborate?
bis(acetonitrile);(5Z)-cycloocta-1,5-diene;iridium;tetratetrafluoroborate has a molecular weight of 729.72 g/mol, XLogP of 8.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);(5Z)-cycloocta-1,5-diene;iridium;tetratetrafluoroborate is sourced from PubChem (CID 173088777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).