bis(methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)sulfanium);bis(trifluoromethanesulfonate)

C52H42F6O6S6 — CID 139137896

IUPACbis(methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)sulfanium);bis(trifluoromethanesulfonate)
SMILESC[S@+](c1ccccc1)c1ccc2c3c(ccc(Sc4ccccc4)c13)CC2.C[S@@+](c1ccccc1)c1ccc2c3c(ccc(Sc4ccccc4)c13)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C25H21S2.2CHF3O3S/c2*1-27(21-10-6-3-7-11-21)23-17-15-19-13-12-18-14-16-22(25(23)24(18)19)26-20-8-4-2-5-9-20;2*2-1(3,4)8(5,6)7/h2*2-11,14-17H,12-13H2,1H3;2*(H,5,6,7)/q2*+1;;/p-2/t2*27-;;/m10../s1
InChIKeyQCHQSWUEEFWFFO-DVHIMJCISA-L
MW1069.29 g/mol
LogP13.61
Rot. Bonds8

About bis(methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)sulfanium);bis(trifluoromethanesulfonate)

bis(methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)sulfanium);bis(trifluoromethanesulfonate) (PubChem CID 139137896) has the molecular formula C52H42F6O6S6 and a molecular weight of 1069.29 g/mol. Its IUPAC name is bis(methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)sulfanium);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)sulfanium);bis(trifluoromethanesulfonate)
PubChem CID139137896
Molecular FormulaC52H42F6O6S6
Molecular Weight1069.29 g/mol
Exact Mass1068.12
IUPAC Namebis(methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)sulfanium);bis(trifluoromethanesulfonate)
SMILESC[S@+](c1ccccc1)c1ccc2c3c(ccc(Sc4ccccc4)c13)CC2.C[S@@+](c1ccccc1)c1ccc2c3c(ccc(Sc4ccccc4)c13)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C25H21S2.2CHF3O3S/c2*1-27(21-10-6-3-7-11-21)23-17-15-19-13-12-18-14-16-22(25(23)24(18)19)26-20-8-4-2-5-9-20;2*2-1(3,4)8(5,6)7/h2*2-11,14-17H,12-13H2,1H3;2*(H,5,6,7)/q2*+1;;/p-2/t2*27-;;/m10../s1
InChIKeyQCHQSWUEEFWFFO-DVHIMJCISA-L
XLogP13.61
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.29
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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(methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)sulfanium);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)sulfanium);bis(trifluoromethanesulfonate) (CID 139137896) is bis(methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)sulfanium);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)sulfanium);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)sulfanium);bis(trifluoromethanesulfonate) is C[S@+](c1ccccc1)c1ccc2c3c(ccc(Sc4ccccc4)c13)CC2.C[S@@+](c1ccccc1)c1ccc2c3c(ccc(Sc4ccccc4)c13)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)sulfanium);bis(trifluoromethanesulfonate)?
The InChIKey is QCHQSWUEEFWFFO-DVHIMJCISA-L. The full InChI is InChI=1S/2C25H21S2.2CHF3O3S/c2*1-27(21-10-6-3-7-11-21)23-17-15-19-13-12-18-14-16-22(25(23)24(18)19)26-20-8-4-2-5-9-20;2*2-1(3,4)8(5,6)7/h2*2-11,14-17H,12-13H2,1H3;2*(H,5,6,7)/q2*+1;;/p-2/t2*27-;;/m10../s1.
What are the key properties of bis(methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)sulfanium);bis(trifluoromethanesulfonate)?
bis(methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)sulfanium);bis(trifluoromethanesulfonate) has a molecular weight of 1069.29 g/mol, XLogP of 13.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl-phenyl-(6-phenylsulfanyl-1,2-dihydroacenaphthylen-5-yl)sulfanium);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139137896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).