8,20,32,44-tetrakis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone

C96H86N12O28 — CID 134915904

About 8,20,32,44-tetrakis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone

8,20,32,44-tetrakis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone (PubChem CID 134915904) has the molecular formula C96H86N12O28 and a molecular weight of 1855.80 g/mol. Its IUPAC name is 8,20,32,44-tetrakis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone.

Molecular Properties

• Compound Name: 8,20,32,44-tetrakis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone
• PubChem CID: 134915904
• Molecular Formula: C96H86N12O28
• Molecular Weight: 1855.80 g/mol
• Exact Mass: 1854.57
• IUPAC Name: 8,20,32,44-tetrakis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone
• SMILES: O=C1c2cc3c(cc2C(=O)N1c1ccc2c(c1)OCCOCCOCCOCCO2)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5c(cc41)C(=O)N(c1ccc4c(c1)OCCOCCOCCOCCO4)C5=O)-c1cc4c(cc1-3)C(=O)N(c1ccc3c(c1)OCCOCCOCCOCCO3)C4=O)c1cc3c(cc21)C(=O)N(c1ccc2c(c1)OCCOCCOCCOCCO2)C3=O
• InChI: InChI=1S/C96H86N12O28/c109-89-65-45-57-58(46-66(65)90(110)105(89)53-1-5-73-77(41-53)133-37-29-125-21-13-117-9-17-121-25-33-129-73)82-97-81(57)101-83-59-47-67-69(93(113)106(91(67)111)54-2-6-74-78(42-54)134-38-30-126-22-14-118-10-18-122-26-34-130-74)49-61(59)85(98-83)103-87-63-51-71-72(96(116)108(95(71)115)56-4-8-76-80(44-56)136-40-32-128-24-16-120-12-20-124-28-36-132-76)52-64(63)88(100-87)104-86-62-50-70-68(48-60(62)84(99-86)102-82)92(112)107(94(70)114)55-3-7-75-79(43-55)135-39-31-127-23-15-119-11-19-123-27-35-131-75/h1-8,41-52H,9-40H2,(H2,97,98,99,100,101,102,103,104)
• InChIKey: ZPMWNKQOHIGUEK-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 443.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 4
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1855.80
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,20,32,44-tetrakis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone?

The IUPAC name of 8,20,32,44-tetrakis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone (CID 134915904) is 8,20,32,44-tetrakis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone.

What is the SMILES notation for 8,20,32,44-tetrakis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone?

The canonical SMILES for 8,20,32,44-tetrakis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone is O=C1c2cc3c(cc2C(=O)N1c1ccc2c(c1)OCCOCCOCCOCCO2)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5c(cc41)C(=O)N(c1ccc4c(c1)OCCOCCOCCOCCO4)C5=O)-c1cc4c(cc1-3)C(=O)N(c1ccc3c(c1)OCCOCCOCCOCCO3)C4=O)c1cc3c(cc21)C(=O)N(c1ccc2c(c1)OCCOCCOCCOCCO2)C3=O.

What is the InChIKey of 8,20,32,44-tetrakis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone?

The InChIKey is ZPMWNKQOHIGUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H86N12O28/c109-89-65-45-57-58(46-66(65)90(110)105(89)53-1-5-73-77(41-53)133-37-29-125-21-13-117-9-17-121-25-33-129-73)82-97-81(57)101-83-59-47-67-69(93(113)106(91(67)111)54-2-6-74-78(42-54)134-38-30-126-22-14-118-10-18-122-26-34-130-74)49-61(59)85(98-83)103-87-63-51-71-72(96(116)108(95(71)115)56-4-8-76-80(44-56)136-40-32-128-24-16-120-12-20-124-28-36-132-76)52-64(63)88(100-87)104-86-62-50-70-68(48-60(62)84(99-86)102-82)92(112)107(94(70)114)55-3-7-75-79(43-55)135-39-31-127-23-15-119-11-19-123-27-35-131-75/h1-8,41-52H,9-40H2,(H2,97,98,99,100,101,102,103,104).

What are the key properties of 8,20,32,44-tetrakis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone?

8,20,32,44-tetrakis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone has a molecular weight of 1855.80 g/mol, XLogP of 9.36, 4 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8,20,32,44-tetrakis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone is sourced from PubChem (CID 134915904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).