phenyl-bis(2,4,6-tricyclohexylphenyl)phosphane;trifluoromethanesulfonic acid

C55H76F3O3PS — CID 171931918

IUPACphenyl-bis(2,4,6-tricyclohexylphenyl)phosphane;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.c1ccc(P(c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1
InChIInChI=1S/C54H75P.CHF3O3S/c1-8-22-40(23-9-1)46-36-49(42-26-12-3-13-27-42)53(50(37-46)43-28-14-4-15-29-43)55(48-34-20-7-21-35-48)54-51(44-30-16-5-17-31-44)38-47(41-24-10-2-11-25-41)39-52(54)45-32-18-6-19-33-45;2-1(3,4)8(5,6)7/h7,20-21,34-45H,1-6,8-19,22-33H2;(H,5,6,7)
InChIKeyLCWBVJGKPVDXPK-UHFFFAOYSA-N
MW905.24 g/mol
LogP16.12
Rot. Bonds9

About phenyl-bis(2,4,6-tricyclohexylphenyl)phosphane;trifluoromethanesulfonic acid

phenyl-bis(2,4,6-tricyclohexylphenyl)phosphane;trifluoromethanesulfonic acid (PubChem CID 171931918) has the molecular formula C55H76F3O3PS and a molecular weight of 905.24 g/mol. Its IUPAC name is phenyl-bis(2,4,6-tricyclohexylphenyl)phosphane;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namephenyl-bis(2,4,6-tricyclohexylphenyl)phosphane;trifluoromethanesulfonic acid
PubChem CID171931918
Molecular FormulaC55H76F3O3PS
Molecular Weight905.24 g/mol
Exact Mass904.52
IUPAC Namephenyl-bis(2,4,6-tricyclohexylphenyl)phosphane;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.c1ccc(P(c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1
InChIInChI=1S/C54H75P.CHF3O3S/c1-8-22-40(23-9-1)46-36-49(42-26-12-3-13-27-42)53(50(37-46)43-28-14-4-15-29-43)55(48-34-20-7-21-35-48)54-51(44-30-16-5-17-31-44)38-47(41-24-10-2-11-25-41)39-52(54)45-32-18-6-19-33-45;2-1(3,4)8(5,6)7/h7,20-21,34-45H,1-6,8-19,22-33H2;(H,5,6,7)
InChIKeyLCWBVJGKPVDXPK-UHFFFAOYSA-N
XLogP16.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.24
LogP ≤ 516.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 phenyl-bis(2,4,6-tricyclohexylphenyl)phosphane;trifluoromethanesulfonic acid?
The IUPAC name of phenyl-bis(2,4,6-tricyclohexylphenyl)phosphane;trifluoromethanesulfonic acid (CID 171931918) is phenyl-bis(2,4,6-tricyclohexylphenyl)phosphane;trifluoromethanesulfonic acid.
What is the SMILES notation for phenyl-bis(2,4,6-tricyclohexylphenyl)phosphane;trifluoromethanesulfonic acid?
The canonical SMILES for phenyl-bis(2,4,6-tricyclohexylphenyl)phosphane;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.c1ccc(P(c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1.
What is the InChIKey of phenyl-bis(2,4,6-tricyclohexylphenyl)phosphane;trifluoromethanesulfonic acid?
The InChIKey is LCWBVJGKPVDXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H75P.CHF3O3S/c1-8-22-40(23-9-1)46-36-49(42-26-12-3-13-27-42)53(50(37-46)43-28-14-4-15-29-43)55(48-34-20-7-21-35-48)54-51(44-30-16-5-17-31-44)38-47(41-24-10-2-11-25-41)39-52(54)45-32-18-6-19-33-45;2-1(3,4)8(5,6)7/h7,20-21,34-45H,1-6,8-19,22-33H2;(H,5,6,7).
What are the key properties of phenyl-bis(2,4,6-tricyclohexylphenyl)phosphane;trifluoromethanesulfonic acid?
phenyl-bis(2,4,6-tricyclohexylphenyl)phosphane;trifluoromethanesulfonic acid has a molecular weight of 905.24 g/mol, XLogP of 16.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-bis(2,4,6-tricyclohexylphenyl)phosphane;trifluoromethanesulfonic acid is sourced from PubChem (CID 171931918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).