(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;methane;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium

C54H45F3NO5S3+ — CID 159428376

IUPAC(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;methane;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium
SMILESC.CCCCc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.c1ccc(-c2ccc(Sc3ccc([S+](c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H27S2.C17H14F3NO5S.CH4/c1-4-10-28(11-5-1)30-16-20-32(21-17-30)37-33-22-26-36(27-23-33)38(34-14-8-3-9-15-34)35-24-18-31(19-25-35)29-12-6-2-7-13-29;1-2-3-5-10-8-9-13-14-11(10)6-4-7-12(14)15(22)21(16(13)23)26-27(24,25)17(18,19)20;/h1-27H;4,6-9H,2-3,5H2,1H3;1H4/q+1;;
InChIKeyLQQZFMRPHAOSJJ-UHFFFAOYSA-N
MW941.15 g/mol
LogP14.46
Rot. Bonds12

About (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;methane;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium

(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;methane;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium (PubChem CID 159428376) has the molecular formula C54H45F3NO5S3+ and a molecular weight of 941.15 g/mol. Its IUPAC name is (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;methane;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium.

Molecular Properties

Compound Name(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;methane;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium
PubChem CID159428376
Molecular FormulaC54H45F3NO5S3+
Molecular Weight941.15 g/mol
Exact Mass940.24
IUPAC Name(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;methane;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium
SMILESC.CCCCc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.c1ccc(-c2ccc(Sc3ccc([S+](c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H27S2.C17H14F3NO5S.CH4/c1-4-10-28(11-5-1)30-16-20-32(21-17-30)37-33-22-26-36(27-23-33)38(34-14-8-3-9-15-34)35-24-18-31(19-25-35)29-12-6-2-7-13-29;1-2-3-5-10-8-9-13-14-11(10)6-4-7-12(14)15(22)21(16(13)23)26-27(24,25)17(18,19)20;/h1-27H;4,6-9H,2-3,5H2,1H3;1H4/q+1;;
InChIKeyLQQZFMRPHAOSJJ-UHFFFAOYSA-N
XLogP14.46
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.15
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 167599327
(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 139517183
(6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182059
[6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 118970705
[6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 171051171
(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 122533824
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate
CID 118490597
[6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 20594919
(6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 118968470
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 118490608
(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182061
[1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 171051159

Frequently Asked Questions

What is the IUPAC name of (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;methane;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium?
The IUPAC name of (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;methane;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium (CID 159428376) is (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;methane;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium.
What is the SMILES notation for (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;methane;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium?
The canonical SMILES for (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;methane;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium is C.CCCCc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.c1ccc(-c2ccc(Sc3ccc([S+](c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;methane;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium?
The InChIKey is LQQZFMRPHAOSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27S2.C17H14F3NO5S.CH4/c1-4-10-28(11-5-1)30-16-20-32(21-17-30)37-33-22-26-36(27-23-33)38(34-14-8-3-9-15-34)35-24-18-31(19-25-35)29-12-6-2-7-13-29;1-2-3-5-10-8-9-13-14-11(10)6-4-7-12(14)15(22)21(16(13)23)26-27(24,25)17(18,19)20;/h1-27H;4,6-9H,2-3,5H2,1H3;1H4/q+1;;.
What are the key properties of (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;methane;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium?
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;methane;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium has a molecular weight of 941.15 g/mol, XLogP of 14.46, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;methane;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium is sourced from PubChem (CID 159428376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).