[25-(trifluoromethylsulfonyloxy)-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaenyl] trifluoromethanesulfonate

C80H56F6O6S2 — CID 139258119

IUPAC[25-(trifluoromethylsulfonyloxy)-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaenyl] trifluoromethanesulfonate
SMILESCc1cc(C)c(-c2cc3c4cc(OS(=O)(=O)C(F)(F)F)cc5c6cc(-c7c(C)cc(C)cc7C)cc7c8cc(-c9c(C)cc(C)cc9C)cc9c%10cc(OS(=O)(=O)C(F)(F)F)cc%11c%12cc(-c%13c(C)cc(C)cc%13C)cc%13c(c2)c3c2c(c45)c(c67)c(c98)c(c%11%10)c2c%12%13)c(C)c1
InChIInChI=1S/C80H56F6O6S2/c1-33-13-37(5)63(38(6)14-33)45-21-51-52-22-46(64-39(7)15-34(2)16-40(64)8)26-56-61-31-50(92-94(89,90)80(84,85)86)32-62-58-28-48(66-43(11)19-36(4)20-44(66)12)24-54-53-23-47(65-41(9)17-35(3)18-42(65)10)27-57-60-30-49(91-93(87,88)79(81,82)83)29-59-55(25-45)67(51)73-74(68(52)56)78(72(61)62)76(70(54)58)75(69(53)57)77(73)71(59)60/h13-32H,1-12H3
InChIKeyGHGMULQXMBDXRD-UHFFFAOYSA-N
MW1291.44 g/mol
LogP22.98
Rot. Bonds8

About [25-(trifluoromethylsulfonyloxy)-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaenyl] trifluoromethanesulfonate

[25-(trifluoromethylsulfonyloxy)-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaenyl] trifluoromethanesulfonate (PubChem CID 139258119) has the molecular formula C80H56F6O6S2 and a molecular weight of 1291.44 g/mol. Its IUPAC name is [25-(trifluoromethylsulfonyloxy)-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[25-(trifluoromethylsulfonyloxy)-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaenyl] trifluoromethanesulfonate
PubChem CID139258119
Molecular FormulaC80H56F6O6S2
Molecular Weight1291.44 g/mol
Exact Mass1290.34
IUPAC Name[25-(trifluoromethylsulfonyloxy)-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaenyl] trifluoromethanesulfonate
SMILESCc1cc(C)c(-c2cc3c4cc(OS(=O)(=O)C(F)(F)F)cc5c6cc(-c7c(C)cc(C)cc7C)cc7c8cc(-c9c(C)cc(C)cc9C)cc9c%10cc(OS(=O)(=O)C(F)(F)F)cc%11c%12cc(-c%13c(C)cc(C)cc%13C)cc%13c(c2)c3c2c(c45)c(c67)c(c98)c(c%11%10)c2c%12%13)c(C)c1
InChIInChI=1S/C80H56F6O6S2/c1-33-13-37(5)63(38(6)14-33)45-21-51-52-22-46(64-39(7)15-34(2)16-40(64)8)26-56-61-31-50(92-94(89,90)80(84,85)86)32-62-58-28-48(66-43(11)19-36(4)20-44(66)12)24-54-53-23-47(65-41(9)17-35(3)18-42(65)10)27-57-60-30-49(91-93(87,88)79(81,82)83)29-59-55(25-45)67(51)73-74(68(52)56)78(72(61)62)76(70(54)58)75(69(53)57)77(73)71(59)60/h13-32H,1-12H3
InChIKeyGHGMULQXMBDXRD-UHFFFAOYSA-N
XLogP22.98
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001291.44
LogP ≤ 522.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [25-(trifluoromethylsulfonyloxy)-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

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[(4bS,8aS)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] trifluoromethanesulfonate
CID 484410
Benzo(a)pyrene, 3-hydroxy-, sulfate
CID 148960
2'-Diphenylphosphinyl-2-trifluoromethanesulfonyloxy-1,1'-binaphthyl
CID 10438576
2-(1-Naphthyl)-1,1'-biphenyl-3-ol trifluoromethanesulfonate
CID 10982848
Phenanthren-9-yl trifluoromethanesulfonate
CID 14174947
(R)-(-)-1,1'-Bi-2-naphthyl dimethanesulfonate
CID 15258354
Anthracene-2,6-diyl Bis(trifluoromethanesulfonate)
CID 57587335
Benzo(a)pyrenyl-9-sulfate
CID 149850
[3,5-Dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 23243239
[4-[11-[4-(Trifluoromethylsulfonyloxy)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl] trifluoromethanesulfonate
CID 71813894

Frequently Asked Questions

What is the IUPAC name of [25-(trifluoromethylsulfonyloxy)-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaenyl] trifluoromethanesulfonate?
The IUPAC name of [25-(trifluoromethylsulfonyloxy)-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaenyl] trifluoromethanesulfonate (CID 139258119) is [25-(trifluoromethylsulfonyloxy)-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaenyl] trifluoromethanesulfonate.
What is the SMILES notation for [25-(trifluoromethylsulfonyloxy)-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaenyl] trifluoromethanesulfonate?
The canonical SMILES for [25-(trifluoromethylsulfonyloxy)-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaenyl] trifluoromethanesulfonate is Cc1cc(C)c(-c2cc3c4cc(OS(=O)(=O)C(F)(F)F)cc5c6cc(-c7c(C)cc(C)cc7C)cc7c8cc(-c9c(C)cc(C)cc9C)cc9c%10cc(OS(=O)(=O)C(F)(F)F)cc%11c%12cc(-c%13c(C)cc(C)cc%13C)cc%13c(c2)c3c2c(c45)c(c67)c(c98)c(c%11%10)c2c%12%13)c(C)c1.
What is the InChIKey of [25-(trifluoromethylsulfonyloxy)-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaenyl] trifluoromethanesulfonate?
The InChIKey is GHGMULQXMBDXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H56F6O6S2/c1-33-13-37(5)63(38(6)14-33)45-21-51-52-22-46(64-39(7)15-34(2)16-40(64)8)26-56-61-31-50(92-94(89,90)80(84,85)86)32-62-58-28-48(66-43(11)19-36(4)20-44(66)12)24-54-53-23-47(65-41(9)17-35(3)18-42(65)10)27-57-60-30-49(91-93(87,88)79(81,82)83)29-59-55(25-45)67(51)73-74(68(52)56)78(72(61)62)76(70(54)58)75(69(53)57)77(73)71(59)60/h13-32H,1-12H3.
What are the key properties of [25-(trifluoromethylsulfonyloxy)-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaenyl] trifluoromethanesulfonate?
[25-(trifluoromethylsulfonyloxy)-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaenyl] trifluoromethanesulfonate has a molecular weight of 1291.44 g/mol, XLogP of 22.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [25-(trifluoromethylsulfonyloxy)-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaenyl] trifluoromethanesulfonate is sourced from PubChem (CID 139258119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).