[35,37,40-triphenyl-9,16,20,27,31-pentakis(trifluoromethylsulfonyloxy)-35,37,40-triazadecacyclo[28.3.1.12,6.13,33.18,12.111,14.113,17.119,23.122,25.124,28]dotetraconta-1(33),2,4,6(42),8(41),9,11,13,15,17(39),19(38),20,22,24,26,28(36),30(34),31-octadecaen-5-yl] trifluoromethanesulfonate

C63H33F18N3O18S6 — CID 162418333

IUPAC[35,37,40-triphenyl-9,16,20,27,31-pentakis(trifluoromethylsulfonyloxy)-35,37,40-triazadecacyclo[28.3.1.12,6.13,33.18,12.111,14.113,17.119,23.122,25.124,28]dotetraconta-1(33),2,4,6(42),8(41),9,11,13,15,17(39),19(38),20,22,24,26,28(36),30(34),31-octadecaen-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c3cc1Cc1cc4c5cc(c(OS(=O)(=O)C(F)(F)F)cc5n(-c5ccccc5)c4cc1OS(=O)(=O)C(F)(F)F)Cc1cc4c5cc(c(OS(=O)(=O)C(F)(F)F)cc5n(-c5ccccc5)c4cc1OS(=O)(=O)C(F)(F)F)Cc1cc3c(cc1OS(=O)(=O)C(F)(F)F)n2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C63H33F18N3O18S6/c64-58(65,66)103(85,86)97-52-25-46-40-19-31(52)16-33-21-42-44-23-35(56(101-107(93,94)62(76,77)78)29-50(44)83(38-12-6-2-7-13-38)48(42)27-54(33)99-105(89,90)60(70,71)72)18-36-24-45-43-22-34(17-32-20-41(40)47(82(46)37-10-4-1-5-11-37)26-53(32)98-104(87,88)59(67,68)69)55(100-106(91,92)61(73,74)75)28-49(43)84(39-14-8-3-9-15-39)51(45)30-57(36)102-108(95,96)63(79,80)81/h1-15,19-30H,16-18H2
InChIKeyMMGAZTGBCPFGGS-UHFFFAOYSA-N
MW1654.33 g/mol
LogP15.43
Rot. Bonds15

About [35,37,40-triphenyl-9,16,20,27,31-pentakis(trifluoromethylsulfonyloxy)-35,37,40-triazadecacyclo[28.3.1.12,6.13,33.18,12.111,14.113,17.119,23.122,25.124,28]dotetraconta-1(33),2,4,6(42),8(41),9,11,13,15,17(39),19(38),20,22,24,26,28(36),30(34),31-octadecaen-5-yl] trifluoromethanesulfonate

[35,37,40-triphenyl-9,16,20,27,31-pentakis(trifluoromethylsulfonyloxy)-35,37,40-triazadecacyclo[28.3.1.12,6.13,33.18,12.111,14.113,17.119,23.122,25.124,28]dotetraconta-1(33),2,4,6(42),8(41),9,11,13,15,17(39),19(38),20,22,24,26,28(36),30(34),31-octadecaen-5-yl] trifluoromethanesulfonate (PubChem CID 162418333) has the molecular formula C63H33F18N3O18S6 and a molecular weight of 1654.33 g/mol. Its IUPAC name is [35,37,40-triphenyl-9,16,20,27,31-pentakis(trifluoromethylsulfonyloxy)-35,37,40-triazadecacyclo[28.3.1.12,6.13,33.18,12.111,14.113,17.119,23.122,25.124,28]dotetraconta-1(33),2,4,6(42),8(41),9,11,13,15,17(39),19(38),20,22,24,26,28(36),30(34),31-octadecaen-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[35,37,40-triphenyl-9,16,20,27,31-pentakis(trifluoromethylsulfonyloxy)-35,37,40-triazadecacyclo[28.3.1.12,6.13,33.18,12.111,14.113,17.119,23.122,25.124,28]dotetraconta-1(33),2,4,6(42),8(41),9,11,13,15,17(39),19(38),20,22,24,26,28(36),30(34),31-octadecaen-5-yl] trifluoromethanesulfonate
PubChem CID162418333
Molecular FormulaC63H33F18N3O18S6
Molecular Weight1654.33 g/mol
Exact Mass1652.98
IUPAC Name[35,37,40-triphenyl-9,16,20,27,31-pentakis(trifluoromethylsulfonyloxy)-35,37,40-triazadecacyclo[28.3.1.12,6.13,33.18,12.111,14.113,17.119,23.122,25.124,28]dotetraconta-1(33),2,4,6(42),8(41),9,11,13,15,17(39),19(38),20,22,24,26,28(36),30(34),31-octadecaen-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c3cc1Cc1cc4c5cc(c(OS(=O)(=O)C(F)(F)F)cc5n(-c5ccccc5)c4cc1OS(=O)(=O)C(F)(F)F)Cc1cc4c5cc(c(OS(=O)(=O)C(F)(F)F)cc5n(-c5ccccc5)c4cc1OS(=O)(=O)C(F)(F)F)Cc1cc3c(cc1OS(=O)(=O)C(F)(F)F)n2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C63H33F18N3O18S6/c64-58(65,66)103(85,86)97-52-25-46-40-19-31(52)16-33-21-42-44-23-35(56(101-107(93,94)62(76,77)78)29-50(44)83(38-12-6-2-7-13-38)48(42)27-54(33)99-105(89,90)60(70,71)72)18-36-24-45-43-22-34(17-32-20-41(40)47(82(46)37-10-4-1-5-11-37)26-53(32)98-104(87,88)59(67,68)69)55(100-106(91,92)61(73,74)75)28-49(43)84(39-14-8-3-9-15-39)51(45)30-57(36)102-108(95,96)63(79,80)81/h1-15,19-30H,16-18H2
InChIKeyMMGAZTGBCPFGGS-UHFFFAOYSA-N
XLogP15.43
TPSA275.01 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001654.33
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [35,37,40-triphenyl-9,16,20,27,31-pentakis(trifluoromethylsulfonyloxy)-35,37,40-triazadecacyclo[28.3.1.12,6.13,33.18,12.111,14.113,17.119,23.122,25.124,28]dotetraconta-1(33),2,4,6(42),8(41),9,11,13,15,17(39),19(38),20,22,24,26,28(36),30(34),31-octadecaen-5-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [35,37,40-triphenyl-9,16,20,27,31-pentakis(trifluoromethylsulfonyloxy)-35,37,40-triazadecacyclo[28.3.1.12,6.13,33.18,12.111,14.113,17.119,23.122,25.124,28]dotetraconta-1(33),2,4,6(42),8(41),9,11,13,15,17(39),19(38),20,22,24,26,28(36),30(34),31-octadecaen-5-yl] trifluoromethanesulfonate?
The IUPAC name of [35,37,40-triphenyl-9,16,20,27,31-pentakis(trifluoromethylsulfonyloxy)-35,37,40-triazadecacyclo[28.3.1.12,6.13,33.18,12.111,14.113,17.119,23.122,25.124,28]dotetraconta-1(33),2,4,6(42),8(41),9,11,13,15,17(39),19(38),20,22,24,26,28(36),30(34),31-octadecaen-5-yl] trifluoromethanesulfonate (CID 162418333) is [35,37,40-triphenyl-9,16,20,27,31-pentakis(trifluoromethylsulfonyloxy)-35,37,40-triazadecacyclo[28.3.1.12,6.13,33.18,12.111,14.113,17.119,23.122,25.124,28]dotetraconta-1(33),2,4,6(42),8(41),9,11,13,15,17(39),19(38),20,22,24,26,28(36),30(34),31-octadecaen-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [35,37,40-triphenyl-9,16,20,27,31-pentakis(trifluoromethylsulfonyloxy)-35,37,40-triazadecacyclo[28.3.1.12,6.13,33.18,12.111,14.113,17.119,23.122,25.124,28]dotetraconta-1(33),2,4,6(42),8(41),9,11,13,15,17(39),19(38),20,22,24,26,28(36),30(34),31-octadecaen-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [35,37,40-triphenyl-9,16,20,27,31-pentakis(trifluoromethylsulfonyloxy)-35,37,40-triazadecacyclo[28.3.1.12,6.13,33.18,12.111,14.113,17.119,23.122,25.124,28]dotetraconta-1(33),2,4,6(42),8(41),9,11,13,15,17(39),19(38),20,22,24,26,28(36),30(34),31-octadecaen-5-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc2c3cc1Cc1cc4c5cc(c(OS(=O)(=O)C(F)(F)F)cc5n(-c5ccccc5)c4cc1OS(=O)(=O)C(F)(F)F)Cc1cc4c5cc(c(OS(=O)(=O)C(F)(F)F)cc5n(-c5ccccc5)c4cc1OS(=O)(=O)C(F)(F)F)Cc1cc3c(cc1OS(=O)(=O)C(F)(F)F)n2-c1ccccc1)C(F)(F)F.
What is the InChIKey of [35,37,40-triphenyl-9,16,20,27,31-pentakis(trifluoromethylsulfonyloxy)-35,37,40-triazadecacyclo[28.3.1.12,6.13,33.18,12.111,14.113,17.119,23.122,25.124,28]dotetraconta-1(33),2,4,6(42),8(41),9,11,13,15,17(39),19(38),20,22,24,26,28(36),30(34),31-octadecaen-5-yl] trifluoromethanesulfonate?
The InChIKey is MMGAZTGBCPFGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H33F18N3O18S6/c64-58(65,66)103(85,86)97-52-25-46-40-19-31(52)16-33-21-42-44-23-35(56(101-107(93,94)62(76,77)78)29-50(44)83(38-12-6-2-7-13-38)48(42)27-54(33)99-105(89,90)60(70,71)72)18-36-24-45-43-22-34(17-32-20-41(40)47(82(46)37-10-4-1-5-11-37)26-53(32)98-104(87,88)59(67,68)69)55(100-106(91,92)61(73,74)75)28-49(43)84(39-14-8-3-9-15-39)51(45)30-57(36)102-108(95,96)63(79,80)81/h1-15,19-30H,16-18H2.
What are the key properties of [35,37,40-triphenyl-9,16,20,27,31-pentakis(trifluoromethylsulfonyloxy)-35,37,40-triazadecacyclo[28.3.1.12,6.13,33.18,12.111,14.113,17.119,23.122,25.124,28]dotetraconta-1(33),2,4,6(42),8(41),9,11,13,15,17(39),19(38),20,22,24,26,28(36),30(34),31-octadecaen-5-yl] trifluoromethanesulfonate?
[35,37,40-triphenyl-9,16,20,27,31-pentakis(trifluoromethylsulfonyloxy)-35,37,40-triazadecacyclo[28.3.1.12,6.13,33.18,12.111,14.113,17.119,23.122,25.124,28]dotetraconta-1(33),2,4,6(42),8(41),9,11,13,15,17(39),19(38),20,22,24,26,28(36),30(34),31-octadecaen-5-yl] trifluoromethanesulfonate has a molecular weight of 1654.33 g/mol, XLogP of 15.43, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [35,37,40-triphenyl-9,16,20,27,31-pentakis(trifluoromethylsulfonyloxy)-35,37,40-triazadecacyclo[28.3.1.12,6.13,33.18,12.111,14.113,17.119,23.122,25.124,28]dotetraconta-1(33),2,4,6(42),8(41),9,11,13,15,17(39),19(38),20,22,24,26,28(36),30(34),31-octadecaen-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162418333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).