[20,34-bis(trifluoromethylsulfonyloxy)-11,25,39-tris(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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl] trifluoromethanesulfonate

C72H45F9O9S3 — CID 139258121

IUPAC[20,34-bis(trifluoromethylsulfonyloxy)-11,25,39-tris(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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl] trifluoromethanesulfonate
SMILESCc1cc(C)c(-c2cc3c4cc(OS(=O)(=O)C(F)(F)F)cc5c6cc(-c7c(C)cc(C)cc7C)cc7c8cc(OS(=O)(=O)C(F)(F)F)cc9c%10cc(-c%11c(C)cc(C)cc%11C)cc%11c%12cc(OS(=O)(=O)C(F)(F)F)cc%13c(c2)c3c2c(c45)c(c67)c(c89)c(c%11%10)c2c%13%12)c(C)c1
InChIInChI=1S/C72H45F9O9S3/c1-28-10-31(4)55(32(5)11-28)37-16-43-49-22-40(88-91(82,83)70(73,74)75)24-51-45-18-38(56-33(6)12-29(2)13-34(56)7)20-47-53-26-42(90-93(86,87)72(79,80)81)27-54-48-21-39(57-35(8)14-30(3)15-36(57)9)19-46-52-25-41(89-92(84,85)71(76,77)78)23-50-44(17-37)58(43)64-67(61(49)51)65(59(45)47)69(63(53)54)66(60(46)48)68(64)62(50)52/h10-27H,1-9H3
InChIKeyHACXBYBRJNFBSE-UHFFFAOYSA-N
MW1321.33 g/mol
LogP20.61
Rot. Bonds9

About [20,34-bis(trifluoromethylsulfonyloxy)-11,25,39-tris(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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl] trifluoromethanesulfonate

[20,34-bis(trifluoromethylsulfonyloxy)-11,25,39-tris(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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl] trifluoromethanesulfonate (PubChem CID 139258121) has the molecular formula C72H45F9O9S3 and a molecular weight of 1321.33 g/mol. Its IUPAC name is [20,34-bis(trifluoromethylsulfonyloxy)-11,25,39-tris(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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[20,34-bis(trifluoromethylsulfonyloxy)-11,25,39-tris(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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl] trifluoromethanesulfonate
PubChem CID139258121
Molecular FormulaC72H45F9O9S3
Molecular Weight1321.33 g/mol
Exact Mass1320.21
IUPAC Name[20,34-bis(trifluoromethylsulfonyloxy)-11,25,39-tris(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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl] trifluoromethanesulfonate
SMILESCc1cc(C)c(-c2cc3c4cc(OS(=O)(=O)C(F)(F)F)cc5c6cc(-c7c(C)cc(C)cc7C)cc7c8cc(OS(=O)(=O)C(F)(F)F)cc9c%10cc(-c%11c(C)cc(C)cc%11C)cc%11c%12cc(OS(=O)(=O)C(F)(F)F)cc%13c(c2)c3c2c(c45)c(c67)c(c89)c(c%11%10)c2c%13%12)c(C)c1
InChIInChI=1S/C72H45F9O9S3/c1-28-10-31(4)55(32(5)11-28)37-16-43-49-22-40(88-91(82,83)70(73,74)75)24-51-45-18-38(56-33(6)12-29(2)13-34(56)7)20-47-53-26-42(90-93(86,87)72(79,80)81)27-54-48-21-39(57-35(8)14-30(3)15-36(57)9)19-46-52-25-41(89-92(84,85)71(76,77)78)23-50-44(17-37)58(43)64-67(61(49)51)65(59(45)47)69(63(53)54)66(60(46)48)68(64)62(50)52/h10-27H,1-9H3
InChIKeyHACXBYBRJNFBSE-UHFFFAOYSA-N
XLogP20.61
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001321.33
LogP ≤ 520.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [20,34-bis(trifluoromethylsulfonyloxy)-11,25,39-tris(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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

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CID 389883
(19-Sulfooxy-8-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl) hydrogen sulfate
CID 77107
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
Dibenzo[b,def]chrysene-7,14-diol, 7,14-bis(hydrogen sulfate), sodium salt (1:2)
CID 77106
(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
Trifluoromethanesulfonic acid 1,1'-binaphthalen-8-yl ester
CID 10092492

Frequently Asked Questions

What is the IUPAC name of [20,34-bis(trifluoromethylsulfonyloxy)-11,25,39-tris(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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl] trifluoromethanesulfonate?
The IUPAC name of [20,34-bis(trifluoromethylsulfonyloxy)-11,25,39-tris(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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl] trifluoromethanesulfonate (CID 139258121) is [20,34-bis(trifluoromethylsulfonyloxy)-11,25,39-tris(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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl] trifluoromethanesulfonate.
What is the SMILES notation for [20,34-bis(trifluoromethylsulfonyloxy)-11,25,39-tris(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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl] trifluoromethanesulfonate?
The canonical SMILES for [20,34-bis(trifluoromethylsulfonyloxy)-11,25,39-tris(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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl] trifluoromethanesulfonate is Cc1cc(C)c(-c2cc3c4cc(OS(=O)(=O)C(F)(F)F)cc5c6cc(-c7c(C)cc(C)cc7C)cc7c8cc(OS(=O)(=O)C(F)(F)F)cc9c%10cc(-c%11c(C)cc(C)cc%11C)cc%11c%12cc(OS(=O)(=O)C(F)(F)F)cc%13c(c2)c3c2c(c45)c(c67)c(c89)c(c%11%10)c2c%13%12)c(C)c1.
What is the InChIKey of [20,34-bis(trifluoromethylsulfonyloxy)-11,25,39-tris(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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl] trifluoromethanesulfonate?
The InChIKey is HACXBYBRJNFBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H45F9O9S3/c1-28-10-31(4)55(32(5)11-28)37-16-43-49-22-40(88-91(82,83)70(73,74)75)24-51-45-18-38(56-33(6)12-29(2)13-34(56)7)20-47-53-26-42(90-93(86,87)72(79,80)81)27-54-48-21-39(57-35(8)14-30(3)15-36(57)9)19-46-52-25-41(89-92(84,85)71(76,77)78)23-50-44(17-37)58(43)64-67(61(49)51)65(59(45)47)69(63(53)54)66(60(46)48)68(64)62(50)52/h10-27H,1-9H3.
What are the key properties of [20,34-bis(trifluoromethylsulfonyloxy)-11,25,39-tris(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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl] trifluoromethanesulfonate?
[20,34-bis(trifluoromethylsulfonyloxy)-11,25,39-tris(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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl] trifluoromethanesulfonate has a molecular weight of 1321.33 g/mol, XLogP of 20.61, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [20,34-bis(trifluoromethylsulfonyloxy)-11,25,39-tris(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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl] trifluoromethanesulfonate is sourced from PubChem (CID 139258121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).