bis(cycloocta-1,4-diene);rhodium(3+);tris(trifluoromethanesulfonate)

C19H24F9O9RhS3 — CID 162251054

IUPACbis(cycloocta-1,4-diene);rhodium(3+);tris(trifluoromethanesulfonate)
SMILESC1=CCCCC=CC1.C1=CCCCC=CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Rh+3]
InChIInChI=1S/2C8H12.3CHF3O3S.Rh/c2*1-2-4-6-8-7-5-3-1;3*2-1(3,4)8(5,6)7;/h2*1-2,5,7H,3-4,6,8H2;3*(H,5,6,7);/q;;;;;+3/p-3
InChIKeyZXZNPVPUAFVSMH-UHFFFAOYSA-K
MW766.48 g/mol
LogP5.50
Rot. Bonds

About bis(cycloocta-1,4-diene);rhodium(3+);tris(trifluoromethanesulfonate)

bis(cycloocta-1,4-diene);rhodium(3+);tris(trifluoromethanesulfonate) (PubChem CID 162251054) has the molecular formula C19H24F9O9RhS3 and a molecular weight of 766.48 g/mol. Its IUPAC name is bis(cycloocta-1,4-diene);rhodium(3+);tris(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(cycloocta-1,4-diene);rhodium(3+);tris(trifluoromethanesulfonate)
PubChem CID162251054
Molecular FormulaC19H24F9O9RhS3
Molecular Weight766.48 g/mol
Exact Mass765.95
IUPAC Namebis(cycloocta-1,4-diene);rhodium(3+);tris(trifluoromethanesulfonate)
SMILESC1=CCCCC=CC1.C1=CCCCC=CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Rh+3]
InChIInChI=1S/2C8H12.3CHF3O3S.Rh/c2*1-2-4-6-8-7-5-3-1;3*2-1(3,4)8(5,6)7;/h2*1-2,5,7H,3-4,6,8H2;3*(H,5,6,7);/q;;;;;+3/p-3
InChIKeyZXZNPVPUAFVSMH-UHFFFAOYSA-K
XLogP5.50
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.48
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(cycloocta-1,4-diene);rhodium(3+);tris(trifluoromethanesulfonate)?
The IUPAC name of bis(cycloocta-1,4-diene);rhodium(3+);tris(trifluoromethanesulfonate) (CID 162251054) is bis(cycloocta-1,4-diene);rhodium(3+);tris(trifluoromethanesulfonate).
What is the SMILES notation for bis(cycloocta-1,4-diene);rhodium(3+);tris(trifluoromethanesulfonate)?
The canonical SMILES for bis(cycloocta-1,4-diene);rhodium(3+);tris(trifluoromethanesulfonate) is C1=CCCCC=CC1.C1=CCCCC=CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Rh+3].
What is the InChIKey of bis(cycloocta-1,4-diene);rhodium(3+);tris(trifluoromethanesulfonate)?
The InChIKey is ZXZNPVPUAFVSMH-UHFFFAOYSA-K. The full InChI is InChI=1S/2C8H12.3CHF3O3S.Rh/c2*1-2-4-6-8-7-5-3-1;3*2-1(3,4)8(5,6)7;/h2*1-2,5,7H,3-4,6,8H2;3*(H,5,6,7);/q;;;;;+3/p-3.
What are the key properties of bis(cycloocta-1,4-diene);rhodium(3+);tris(trifluoromethanesulfonate)?
bis(cycloocta-1,4-diene);rhodium(3+);tris(trifluoromethanesulfonate) has a molecular weight of 766.48 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cycloocta-1,4-diene);rhodium(3+);tris(trifluoromethanesulfonate) is sourced from PubChem (CID 162251054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).