bis(acetonitrile);(5Z)-cycloocta-1,5-diene;rhodium(3+);tritetrafluoroborate

C12H18B3F12N2Rh — CID 173089085

IUPACbis(acetonitrile);(5Z)-cycloocta-1,5-diene;rhodium(3+);tritetrafluoroborate
SMILESC1=CCC/C=C\CC1.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Rh+3]
InChIInChI=1S/C8H12.2C2H3N.3BF4.Rh/c1-2-4-6-8-7-5-3-1;2*1-2-3;3*2-1(3,4)5;/h1-2,7-8H,3-6H2;2*1H3;;;;/q;;;3*-1;+3/b2-1-,8-7?;;;;;;
InChIKeyHSGLGXUHAFDPMR-UYWDQABISA-N
MW553.61 g/mol
LogP7.63
Rot. Bonds

About bis(acetonitrile);(5Z)-cycloocta-1,5-diene;rhodium(3+);tritetrafluoroborate

bis(acetonitrile);(5Z)-cycloocta-1,5-diene;rhodium(3+);tritetrafluoroborate (PubChem CID 173089085) has the molecular formula C12H18B3F12N2Rh and a molecular weight of 553.61 g/mol. Its IUPAC name is bis(acetonitrile);(5Z)-cycloocta-1,5-diene;rhodium(3+);tritetrafluoroborate.

Molecular Properties

Compound Namebis(acetonitrile);(5Z)-cycloocta-1,5-diene;rhodium(3+);tritetrafluoroborate
PubChem CID173089085
Molecular FormulaC12H18B3F12N2Rh
Molecular Weight553.61 g/mol
Exact Mass554.06
IUPAC Namebis(acetonitrile);(5Z)-cycloocta-1,5-diene;rhodium(3+);tritetrafluoroborate
SMILESC1=CCC/C=C\CC1.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Rh+3]
InChIInChI=1S/C8H12.2C2H3N.3BF4.Rh/c1-2-4-6-8-7-5-3-1;2*1-2-3;3*2-1(3,4)5;/h1-2,7-8H,3-6H2;2*1H3;;;;/q;;;3*-1;+3/b2-1-,8-7?;;;;;;
InChIKeyHSGLGXUHAFDPMR-UYWDQABISA-N
XLogP7.63
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 57.63
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;rhodium(3+);tritetrafluoroborate?
The IUPAC name of bis(acetonitrile);(5Z)-cycloocta-1,5-diene;rhodium(3+);tritetrafluoroborate (CID 173089085) is bis(acetonitrile);(5Z)-cycloocta-1,5-diene;rhodium(3+);tritetrafluoroborate.
What is the SMILES notation for bis(acetonitrile);(5Z)-cycloocta-1,5-diene;rhodium(3+);tritetrafluoroborate?
The canonical SMILES for bis(acetonitrile);(5Z)-cycloocta-1,5-diene;rhodium(3+);tritetrafluoroborate 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.[Rh+3].
What is the InChIKey of bis(acetonitrile);(5Z)-cycloocta-1,5-diene;rhodium(3+);tritetrafluoroborate?
The InChIKey is HSGLGXUHAFDPMR-UYWDQABISA-N. The full InChI is InChI=1S/C8H12.2C2H3N.3BF4.Rh/c1-2-4-6-8-7-5-3-1;2*1-2-3;3*2-1(3,4)5;/h1-2,7-8H,3-6H2;2*1H3;;;;/q;;;3*-1;+3/b2-1-,8-7?;;;;;;.
What are the key properties of bis(acetonitrile);(5Z)-cycloocta-1,5-diene;rhodium(3+);tritetrafluoroborate?
bis(acetonitrile);(5Z)-cycloocta-1,5-diene;rhodium(3+);tritetrafluoroborate has a molecular weight of 553.61 g/mol, XLogP of 7.63, 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;rhodium(3+);tritetrafluoroborate is sourced from PubChem (CID 173089085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).