cycloocta-1,5-diene;1-[2-(2,5-diethylphospholan-1-yl)phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonic acid

C31H49F3O3P2RhS — CID 85396717

IUPACcycloocta-1,5-diene;1-[2-(2,5-diethylphospholan-1-yl)phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonic acid
SMILESC1=CCCC=CCC1.CCC1CCC(CC)P1c1ccccc1P1C(CC)CCC1CC.O=S(=O)(O)C(F)(F)F.[Rh]
InChIInChI=1S/C22H36P2.C8H12.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;1-2,7-8H,3-6H2;(H,5,6,7);
InChIKeyXGPXBCKGQLCHDW-UHFFFAOYSA-N
MW723.65 g/mol
LogP9.67
Rot. Bonds6

About cycloocta-1,5-diene;1-[2-(2,5-diethylphospholan-1-yl)phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonic acid

cycloocta-1,5-diene;1-[2-(2,5-diethylphospholan-1-yl)phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonic acid (PubChem CID 85396717) has the molecular formula C31H49F3O3P2RhS and a molecular weight of 723.65 g/mol. Its IUPAC name is cycloocta-1,5-diene;1-[2-(2,5-diethylphospholan-1-yl)phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namecycloocta-1,5-diene;1-[2-(2,5-diethylphospholan-1-yl)phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonic acid
PubChem CID85396717
Molecular FormulaC31H49F3O3P2RhS
Molecular Weight723.65 g/mol
Exact Mass723.19
IUPAC Namecycloocta-1,5-diene;1-[2-(2,5-diethylphospholan-1-yl)phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonic acid
SMILESC1=CCCC=CCC1.CCC1CCC(CC)P1c1ccccc1P1C(CC)CCC1CC.O=S(=O)(O)C(F)(F)F.[Rh]
InChIInChI=1S/C22H36P2.C8H12.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;1-2,7-8H,3-6H2;(H,5,6,7);
InChIKeyXGPXBCKGQLCHDW-UHFFFAOYSA-N
XLogP9.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.65
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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;1-[2-(2,5-diethylphospholan-1-yl)phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonic acid?
The IUPAC name of cycloocta-1,5-diene;1-[2-(2,5-diethylphospholan-1-yl)phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonic acid (CID 85396717) is cycloocta-1,5-diene;1-[2-(2,5-diethylphospholan-1-yl)phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonic acid.
What is the SMILES notation for cycloocta-1,5-diene;1-[2-(2,5-diethylphospholan-1-yl)phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonic acid?
The canonical SMILES for cycloocta-1,5-diene;1-[2-(2,5-diethylphospholan-1-yl)phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonic acid is C1=CCCC=CCC1.CCC1CCC(CC)P1c1ccccc1P1C(CC)CCC1CC.O=S(=O)(O)C(F)(F)F.[Rh].
What is the InChIKey of cycloocta-1,5-diene;1-[2-(2,5-diethylphospholan-1-yl)phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonic acid?
The InChIKey is XGPXBCKGQLCHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36P2.C8H12.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;1-2,7-8H,3-6H2;(H,5,6,7);.
What are the key properties of cycloocta-1,5-diene;1-[2-(2,5-diethylphospholan-1-yl)phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonic acid?
cycloocta-1,5-diene;1-[2-(2,5-diethylphospholan-1-yl)phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonic acid has a molecular weight of 723.65 g/mol, XLogP of 9.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloocta-1,5-diene;1-[2-(2,5-diethylphospholan-1-yl)phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonic acid is sourced from PubChem (CID 85396717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).