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

C12H18BF4N2Rh- — CID 11132655

IUPACbis(acetonitrile);(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate
SMILESC1=C\CC/C=C\CC/1.CC#N.CC#N.F[B-](F)(F)F.[Rh]
InChIInChI=1S/C8H12.2C2H3N.BF4.Rh/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;/b2-1-,8-7-;;;;
InChIKeyZIBLHOBPBGAKNV-SUESZSCISA-N
MW380.00 g/mol
LogP5.03
Rot. Bonds

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

bis(acetonitrile);(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate (PubChem CID 11132655) has the molecular formula C12H18BF4N2Rh- and a molecular weight of 380.00 g/mol. Its IUPAC name is bis(acetonitrile);(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate.

Molecular Properties

Compound Namebis(acetonitrile);(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate
PubChem CID11132655
Molecular FormulaC12H18BF4N2Rh-
Molecular Weight380.00 g/mol
Exact Mass380.06
IUPAC Namebis(acetonitrile);(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate
SMILESC1=C\CC/C=C\CC/1.CC#N.CC#N.F[B-](F)(F)F.[Rh]
InChIInChI=1S/C8H12.2C2H3N.BF4.Rh/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;/b2-1-,8-7-;;;;
InChIKeyZIBLHOBPBGAKNV-SUESZSCISA-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 ≤ 500380.00
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);(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate?
The IUPAC name of bis(acetonitrile);(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate (CID 11132655) is bis(acetonitrile);(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate.
What is the SMILES notation for bis(acetonitrile);(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate?
The canonical SMILES for bis(acetonitrile);(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate is C1=C\CC/C=C\CC/1.CC#N.CC#N.F[B-](F)(F)F.[Rh].
What is the InChIKey of bis(acetonitrile);(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate?
The InChIKey is ZIBLHOBPBGAKNV-SUESZSCISA-N. The full InChI is InChI=1S/C8H12.2C2H3N.BF4.Rh/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;/b2-1-,8-7-;;;;.
What are the key properties of bis(acetonitrile);(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate?
bis(acetonitrile);(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate has a molecular weight of 380.00 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);(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate is sourced from PubChem (CID 11132655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).