bis((1Z,5Z)-cycloocta-1,5-diene);methylsulfinylmethane;bis(rhodium);ditetrafluoroborate

C24H48B2F8O4Rh2S4-2 — CID 139184917

IUPACbis((1Z,5Z)-cycloocta-1,5-diene);methylsulfinylmethane;bis(rhodium);ditetrafluoroborate
SMILESC1=C\CC/C=C\CC/1.C1=C\CC/C=C\CC/1.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.F[B-](F)(F)F.F[B-](F)(F)F.[Rh].[Rh]
InChIInChI=1S/2C8H12.4C2H6OS.2BF4.2Rh/c2*1-2-4-6-8-7-5-3-1;4*1-4(2)3;2*2-1(3,4)5;;/h2*1-2,7-8H,3-6H2;4*1-2H3;;;;/q;;;;;;2*-1;;/b2*2-1-,8-7-;;;;;;;;
InChIKeyCDKDICPSZYORFX-SXGOCSEPSA-N
MW908.33 g/mol
LogP7.92
Rot. Bonds

About bis((1Z,5Z)-cycloocta-1,5-diene);methylsulfinylmethane;bis(rhodium);ditetrafluoroborate

bis((1Z,5Z)-cycloocta-1,5-diene);methylsulfinylmethane;bis(rhodium);ditetrafluoroborate (PubChem CID 139184917) has the molecular formula C24H48B2F8O4Rh2S4-2 and a molecular weight of 908.33 g/mol. Its IUPAC name is bis((1Z,5Z)-cycloocta-1,5-diene);methylsulfinylmethane;bis(rhodium);ditetrafluoroborate.

Molecular Properties

Compound Namebis((1Z,5Z)-cycloocta-1,5-diene);methylsulfinylmethane;bis(rhodium);ditetrafluoroborate
PubChem CID139184917
Molecular FormulaC24H48B2F8O4Rh2S4-2
Molecular Weight908.33 g/mol
Exact Mass908.06
IUPAC Namebis((1Z,5Z)-cycloocta-1,5-diene);methylsulfinylmethane;bis(rhodium);ditetrafluoroborate
SMILESC1=C\CC/C=C\CC/1.C1=C\CC/C=C\CC/1.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.F[B-](F)(F)F.F[B-](F)(F)F.[Rh].[Rh]
InChIInChI=1S/2C8H12.4C2H6OS.2BF4.2Rh/c2*1-2-4-6-8-7-5-3-1;4*1-4(2)3;2*2-1(3,4)5;;/h2*1-2,7-8H,3-6H2;4*1-2H3;;;;/q;;;;;;2*-1;;/b2*2-1-,8-7-;;;;;;;;
InChIKeyCDKDICPSZYORFX-SXGOCSEPSA-N
XLogP7.92
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.33
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-cycloocta-1,5-diene;palladium(2+);ditetrafluoroborate
CID 173319939
bis(cycloocta-1,5-diene);tetrafluoroborate;hydrate
CID 173157446
bis(acetonitrile);(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate
CID 11132655
cycloocta-1,5-diene;hydron;iridium;tetrafluoroborate
CID 161139684
cycloocta-1,5-diene;rhodium;1,3-xylene;tetrafluoroborate
CID 160598465
(1Z,5Z)-cycloocta-1,5-diene;bis(piperidine);rhodium;tetrafluoroborate
CID 11081138
methylsulfinylmethane
CID 21183497
(1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-diethylphospholan-1-yl]ethyl]-2,5-diethylphospholane;rhodium;tetrafluoroborate
CID 121234215
cyclohexane;methylsulfinylmethane
CID 19850497
cycloocta-1,5-diene;fluorophosphonic acid;rhodium
CID 173081848
3,4-bis(2,5-dimethylphospholan-1-yl)-1-methylpyrrole-2,5-dione;cycloocta-1,5-diene;rhodium;tetrafluoroborate
CID 91999546
cycloocta-1,5-diene;bis(iridium)
CID 158477680

Frequently Asked Questions

What is the IUPAC name of bis((1Z,5Z)-cycloocta-1,5-diene);methylsulfinylmethane;bis(rhodium);ditetrafluoroborate?
The IUPAC name of bis((1Z,5Z)-cycloocta-1,5-diene);methylsulfinylmethane;bis(rhodium);ditetrafluoroborate (CID 139184917) is bis((1Z,5Z)-cycloocta-1,5-diene);methylsulfinylmethane;bis(rhodium);ditetrafluoroborate.
What is the SMILES notation for bis((1Z,5Z)-cycloocta-1,5-diene);methylsulfinylmethane;bis(rhodium);ditetrafluoroborate?
The canonical SMILES for bis((1Z,5Z)-cycloocta-1,5-diene);methylsulfinylmethane;bis(rhodium);ditetrafluoroborate is C1=C\CC/C=C\CC/1.C1=C\CC/C=C\CC/1.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.F[B-](F)(F)F.F[B-](F)(F)F.[Rh].[Rh].
What is the InChIKey of bis((1Z,5Z)-cycloocta-1,5-diene);methylsulfinylmethane;bis(rhodium);ditetrafluoroborate?
The InChIKey is CDKDICPSZYORFX-SXGOCSEPSA-N. The full InChI is InChI=1S/2C8H12.4C2H6OS.2BF4.2Rh/c2*1-2-4-6-8-7-5-3-1;4*1-4(2)3;2*2-1(3,4)5;;/h2*1-2,7-8H,3-6H2;4*1-2H3;;;;/q;;;;;;2*-1;;/b2*2-1-,8-7-;;;;;;;;.
What are the key properties of bis((1Z,5Z)-cycloocta-1,5-diene);methylsulfinylmethane;bis(rhodium);ditetrafluoroborate?
bis((1Z,5Z)-cycloocta-1,5-diene);methylsulfinylmethane;bis(rhodium);ditetrafluoroborate has a molecular weight of 908.33 g/mol, XLogP of 7.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1Z,5Z)-cycloocta-1,5-diene);methylsulfinylmethane;bis(rhodium);ditetrafluoroborate is sourced from PubChem (CID 139184917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).