8,20,32,44-tetrakis(2-ethylhexyl)-2,14,26,38-tetraphenyl-8,20,32,44,49,50,51,52-octazatridecacyclo[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(49),2,4,6(10),11,13,15(51),16,18(22),23,25,27,29,34,36,38,40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone

C100H98N8O8 — CID 102109217

About 8,20,32,44-tetrakis(2-ethylhexyl)-2,14,26,38-tetraphenyl-8,20,32,44,49,50,51,52-octazatridecacyclo[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(49),2,4,6(10),11,13,15(51),16,18(22),23,25,27,29,34,36,38,40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone

8,20,32,44-tetrakis(2-ethylhexyl)-2,14,26,38-tetraphenyl-8,20,32,44,49,50,51,52-octazatridecacyclo[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(49),2,4,6(10),11,13,15(51),16,18(22),23,25,27,29,34,36,38,40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone (PubChem CID 102109217) has the molecular formula C100H98N8O8 and a molecular weight of 1539.93 g/mol. Its IUPAC name is 8,20,32,44-tetrakis(2-ethylhexyl)-2,14,26,38-tetraphenyl-8,20,32,44,49,50,51,52-octazatridecacyclo[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(49),2,4,6(10),11,13,15(51),16,18(22),23,25,27,29,34,36,38,40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone.

Molecular Properties

• Compound Name: 8,20,32,44-tetrakis(2-ethylhexyl)-2,14,26,38-tetraphenyl-8,20,32,44,49,50,51,52-octazatridecacyclo[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(49),2,4,6(10),11,13,15(51),16,18(22),23,25,27,29,34,36,38,40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone
• PubChem CID: 102109217
• Molecular Formula: C100H98N8O8
• Molecular Weight: 1539.93 g/mol
• Exact Mass: 1538.75
• IUPAC Name: 8,20,32,44-tetrakis(2-ethylhexyl)-2,14,26,38-tetraphenyl-8,20,32,44,49,50,51,52-octazatridecacyclo[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(49),2,4,6(10),11,13,15(51),16,18(22),23,25,27,29,34,36,38,40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone
• SMILES: CCCCC(CC)Cn1c(=O)c2cc3c4nc(c(-c5ccccc5)c5[nH]c(c(-c6ccccc6)c6nc(c(-c7ccccc7)c7[nH]c(c4-c4ccccc4)c4cc8c(=O)n(CC(CC)CCCC)c(=O)c8cc74)c4cc7c(=O)n(CC(CC)CCCC)c(=O)c7cc64)c4cc6c(=O)n(CC(CC)CCCC)c(=O)c6cc54)c3cc2c1=O
• InChI: InChI=1S/C100H98N8O8/c1-9-17-33-57(13-5)53-105-93(109)73-45-65-66(46-74(73)94(105)110)86-82(62-39-27-22-28-40-62)88-68-48-76-78(98(114)107(96(76)112)55-59(15-7)35-19-11-3)50-70(68)90(103-88)84(64-43-31-24-32-44-64)92-72-52-80-79(99(115)108(100(80)116)56-60(16-8)36-20-12-4)51-71(72)91(104-92)83(63-41-29-23-30-42-63)89-69-49-77-75(95(111)106(97(77)113)54-58(14-6)34-18-10-2)47-67(69)87(102-89)81(85(65)101-86)61-37-25-21-26-38-61/h21-32,37-52,57-60,101,104H,9-20,33-36,53-56H2,1-8H3/b85-81-,86-82-,87-81-,88-82-,89-83-,90-84-,91-83-,92-84-
• InChIKey: IZPMUOYTGHLSNL-WREIYQDSSA-N
• XLogP: 21.47
• TPSA: 213.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.93
LogP ≤ 5	21.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 8,20,32,44-tetrakis(2-ethylhexyl)-2,14,26,38-tetraphenyl-8,20,32,44,49,50,51,52-octazatridecacyclo[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(49),2,4,6(10),11,13,15(51),16,18(22),23,25,27,29,34,36,38,40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone?

The IUPAC name of 8,20,32,44-tetrakis(2-ethylhexyl)-2,14,26,38-tetraphenyl-8,20,32,44,49,50,51,52-octazatridecacyclo[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(49),2,4,6(10),11,13,15(51),16,18(22),23,25,27,29,34,36,38,40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone (CID 102109217) is 8,20,32,44-tetrakis(2-ethylhexyl)-2,14,26,38-tetraphenyl-8,20,32,44,49,50,51,52-octazatridecacyclo[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(49),2,4,6(10),11,13,15(51),16,18(22),23,25,27,29,34,36,38,40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone.

What is the SMILES notation for 8,20,32,44-tetrakis(2-ethylhexyl)-2,14,26,38-tetraphenyl-8,20,32,44,49,50,51,52-octazatridecacyclo[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(49),2,4,6(10),11,13,15(51),16,18(22),23,25,27,29,34,36,38,40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone?

The canonical SMILES for 8,20,32,44-tetrakis(2-ethylhexyl)-2,14,26,38-tetraphenyl-8,20,32,44,49,50,51,52-octazatridecacyclo[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(49),2,4,6(10),11,13,15(51),16,18(22),23,25,27,29,34,36,38,40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone is CCCCC(CC)Cn1c(=O)c2cc3c4nc(c(-c5ccccc5)c5[nH]c(c(-c6ccccc6)c6nc(c(-c7ccccc7)c7[nH]c(c4-c4ccccc4)c4cc8c(=O)n(CC(CC)CCCC)c(=O)c8cc74)c4cc7c(=O)n(CC(CC)CCCC)c(=O)c7cc64)c4cc6c(=O)n(CC(CC)CCCC)c(=O)c6cc54)c3cc2c1=O.

What is the InChIKey of 8,20,32,44-tetrakis(2-ethylhexyl)-2,14,26,38-tetraphenyl-8,20,32,44,49,50,51,52-octazatridecacyclo[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(49),2,4,6(10),11,13,15(51),16,18(22),23,25,27,29,34,36,38,40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone?

The InChIKey is IZPMUOYTGHLSNL-WREIYQDSSA-N. The full InChI is InChI=1S/C100H98N8O8/c1-9-17-33-57(13-5)53-105-93(109)73-45-65-66(46-74(73)94(105)110)86-82(62-39-27-22-28-40-62)88-68-48-76-78(98(114)107(96(76)112)55-59(15-7)35-19-11-3)50-70(68)90(103-88)84(64-43-31-24-32-44-64)92-72-52-80-79(99(115)108(100(80)116)56-60(16-8)36-20-12-4)51-71(72)91(104-92)83(63-41-29-23-30-42-63)89-69-49-77-75(95(111)106(97(77)113)54-58(14-6)34-18-10-2)47-67(69)87(102-89)81(85(65)101-86)61-37-25-21-26-38-61/h21-32,37-52,57-60,101,104H,9-20,33-36,53-56H2,1-8H3/b85-81-,86-82-,87-81-,88-82-,89-83-,90-84-,91-83-,92-84-.

What are the key properties of 8,20,32,44-tetrakis(2-ethylhexyl)-2,14,26,38-tetraphenyl-8,20,32,44,49,50,51,52-octazatridecacyclo[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(49),2,4,6(10),11,13,15(51),16,18(22),23,25,27,29,34,36,38,40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone?

8,20,32,44-tetrakis(2-ethylhexyl)-2,14,26,38-tetraphenyl-8,20,32,44,49,50,51,52-octazatridecacyclo[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(49),2,4,6(10),11,13,15(51),16,18(22),23,25,27,29,34,36,38,40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone has a molecular weight of 1539.93 g/mol, XLogP of 21.47, 28 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8,20,32,44-tetrakis(2-ethylhexyl)-2,14,26,38-tetraphenyl-8,20,32,44,49,50,51,52-octazatridecacyclo[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(49),2,4,6(10),11,13,15(51),16,18(22),23,25,27,29,34,36,38,40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone is sourced from PubChem (CID 102109217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).