cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate

C31H48F3O3P2RhS+2 — CID 158137346

IUPACcycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate
SMILESCC[C@H]1CC[C@H](CC)[PH+]1c1ccccc1[PH+]1[C@@H](CC)CC[C@@H]1CC.O=S(=O)([O-])C(F)(F)F.[C-]1=C\CC/C=[C-]/CC/1.[Rh+3]
InChIInChI=1S/C22H36P2.C8H10.CHF3O3S.Rh/c1-5-17-13-14-18(6-2)23(17)21-11-9-10-12-22(21)24-19(7-3)15-16-20(24)8-4;1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7;/h9-12,17-20H,5-8,13-16H2,1-4H3;1,6H,2,4-5,7H2;(H,5,6,7);/q;-2;;+3/p+1/t17-,18-,19-,20-;;;/m0.../s1
InChIKeyQJIIOJBHNBBQNJ-FGOMORKPSA-O
MW722.64 g/mol
LogP8.40
Rot. Bonds6

About cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate

cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate (PubChem CID 158137346) has the molecular formula C31H48F3O3P2RhS+2 and a molecular weight of 722.64 g/mol. Its IUPAC name is cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate.

Molecular Properties

Compound Namecycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate
PubChem CID158137346
Molecular FormulaC31H48F3O3P2RhS+2
Molecular Weight722.64 g/mol
Exact Mass722.18
IUPAC Namecycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate
SMILESCC[C@H]1CC[C@H](CC)[PH+]1c1ccccc1[PH+]1[C@@H](CC)CC[C@@H]1CC.O=S(=O)([O-])C(F)(F)F.[C-]1=C\CC/C=[C-]/CC/1.[Rh+3]
InChIInChI=1S/C22H36P2.C8H10.CHF3O3S.Rh/c1-5-17-13-14-18(6-2)23(17)21-11-9-10-12-22(21)24-19(7-3)15-16-20(24)8-4;1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7;/h9-12,17-20H,5-8,13-16H2,1-4H3;1,6H,2,4-5,7H2;(H,5,6,7);/q;-2;;+3/p+1/t17-,18-,19-,20-;;;/m0.../s1
InChIKeyQJIIOJBHNBBQNJ-FGOMORKPSA-O
XLogP8.40
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.64
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate?
The IUPAC name of cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate (CID 158137346) is cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate.
What is the SMILES notation for cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate?
The canonical SMILES for cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate is CC[C@H]1CC[C@H](CC)[PH+]1c1ccccc1[PH+]1[C@@H](CC)CC[C@@H]1CC.O=S(=O)([O-])C(F)(F)F.[C-]1=C\CC/C=[C-]/CC/1.[Rh+3].
What is the InChIKey of cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate?
The InChIKey is QJIIOJBHNBBQNJ-FGOMORKPSA-O. The full InChI is InChI=1S/C22H36P2.C8H10.CHF3O3S.Rh/c1-5-17-13-14-18(6-2)23(17)21-11-9-10-12-22(21)24-19(7-3)15-16-20(24)8-4;1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7;/h9-12,17-20H,5-8,13-16H2,1-4H3;1,6H,2,4-5,7H2;(H,5,6,7);/q;-2;;+3/p+1/t17-,18-,19-,20-;;;/m0.../s1.
What are the key properties of cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate?
cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate has a molecular weight of 722.64 g/mol, XLogP of 8.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate is sourced from PubChem (CID 158137346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).