6,7,15,16,24,25,33,34-octakis(2-methoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C88H66N8O16 — CID 177405011

IUPAC6,7,15,16,24,25,33,34-octakis(2-methoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCOc1ccccc1Oc1cc2c(cc1Oc1ccccc1OC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(Oc5ccccc5OC)c(Oc5ccccc5OC)cc41)-c1cc(Oc4ccccc4OC)c(Oc4ccccc4OC)cc1-3)c1cc(Oc3ccccc3OC)c(Oc3ccccc3OC)cc21
InChIInChI=1S/C88H66N8O16/c1-97-57-25-9-17-33-65(57)105-73-41-49-50(42-74(73)106-66-34-18-10-26-58(66)98-2)82-89-81(49)93-83-51-43-75(107-67-35-19-11-27-59(67)99-3)76(108-68-36-20-12-28-60(68)100-4)44-52(51)85(90-83)95-87-55-47-79(111-71-39-23-15-31-63(71)103-7)80(112-72-40-24-16-32-64(72)104-8)48-56(55)88(92-87)96-86-54-46-78(110-70-38-22-14-30-62(70)102-6)77(45-53(54)84(91-86)94-82)109-69-37-21-13-29-61(69)101-5/h9-48H,1-8H3,(H2,89,90,91,92,93,94,95,96)
InChIKeyCOIURHDJYDLCDH-UHFFFAOYSA-N
MW1491.54 g/mol
LogP21.28
Rot. Bonds24

About 6,7,15,16,24,25,33,34-octakis(2-methoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

6,7,15,16,24,25,33,34-octakis(2-methoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 177405011) has the molecular formula C88H66N8O16 and a molecular weight of 1491.54 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octakis(2-methoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name6,7,15,16,24,25,33,34-octakis(2-methoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
PubChem CID177405011
Molecular FormulaC88H66N8O16
Molecular Weight1491.54 g/mol
Exact Mass1490.46
IUPAC Name6,7,15,16,24,25,33,34-octakis(2-methoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCOc1ccccc1Oc1cc2c(cc1Oc1ccccc1OC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(Oc5ccccc5OC)c(Oc5ccccc5OC)cc41)-c1cc(Oc4ccccc4OC)c(Oc4ccccc4OC)cc1-3)c1cc(Oc3ccccc3OC)c(Oc3ccccc3OC)cc21
InChIInChI=1S/C88H66N8O16/c1-97-57-25-9-17-33-65(57)105-73-41-49-50(42-74(73)106-66-34-18-10-26-58(66)98-2)82-89-81(49)93-83-51-43-75(107-67-35-19-11-27-59(67)99-3)76(108-68-36-20-12-28-60(68)100-4)44-52(51)85(90-83)95-87-55-47-79(111-71-39-23-15-31-63(71)103-7)80(112-72-40-24-16-32-64(72)104-8)48-56(55)88(92-87)96-86-54-46-78(110-70-38-22-14-30-62(70)102-6)77(45-53(54)84(91-86)94-82)109-69-37-21-13-29-61(69)101-5/h9-48H,1-8H3,(H2,89,90,91,92,93,94,95,96)
InChIKeyCOIURHDJYDLCDH-UHFFFAOYSA-N
XLogP21.28
TPSA256.60 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001491.54
LogP ≤ 521.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze 6,7,15,16,24,25,33,34-octakis(2-methoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene with MolForge

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Related Compounds

6,15,24,33-tetrakis(2,5-dimethoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 177472021
2,15,28,41,54,66,67,68,69,70-decazahexadecacyclo[53.10.1.13,14.116,27.129,40.142,53.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50.056,65.058,63]heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(69),28,30,32,34,36,38,40,42(67),43,45,47,49,51,53,55(66),56,58,60,62,64-tetratriacontaene
CID 163594324
6,14,24,35-tetramethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 177413257
6,7,15,16,24,25,33,34-octakis(2-phenylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 155397258
6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 137303744
6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 135414339
6,7-dipyridin-3-yloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 135528584
24,25-dipyridin-3-yloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene
CID 10190723
6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
CID 11672595
CID 135529406
CID 135529406
2-[4-[[7,15,16,24,25,33,34-heptakis[4-(2-hydroxyethyl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]phenyl]ethanol
CID 177477655
iodozinc(1+);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 135823928

Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25,33,34-octakis(2-methoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The IUPAC name of 6,7,15,16,24,25,33,34-octakis(2-methoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 177405011) is 6,7,15,16,24,25,33,34-octakis(2-methoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for 6,7,15,16,24,25,33,34-octakis(2-methoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for 6,7,15,16,24,25,33,34-octakis(2-methoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is COc1ccccc1Oc1cc2c(cc1Oc1ccccc1OC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(Oc5ccccc5OC)c(Oc5ccccc5OC)cc41)-c1cc(Oc4ccccc4OC)c(Oc4ccccc4OC)cc1-3)c1cc(Oc3ccccc3OC)c(Oc3ccccc3OC)cc21.
What is the InChIKey of 6,7,15,16,24,25,33,34-octakis(2-methoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The InChIKey is COIURHDJYDLCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H66N8O16/c1-97-57-25-9-17-33-65(57)105-73-41-49-50(42-74(73)106-66-34-18-10-26-58(66)98-2)82-89-81(49)93-83-51-43-75(107-67-35-19-11-27-59(67)99-3)76(108-68-36-20-12-28-60(68)100-4)44-52(51)85(90-83)95-87-55-47-79(111-71-39-23-15-31-63(71)103-7)80(112-72-40-24-16-32-64(72)104-8)48-56(55)88(92-87)96-86-54-46-78(110-70-38-22-14-30-62(70)102-6)77(45-53(54)84(91-86)94-82)109-69-37-21-13-29-61(69)101-5/h9-48H,1-8H3,(H2,89,90,91,92,93,94,95,96).
What are the key properties of 6,7,15,16,24,25,33,34-octakis(2-methoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
6,7,15,16,24,25,33,34-octakis(2-methoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 1491.54 g/mol, XLogP of 21.28, 24 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,24,25,33,34-octakis(2-methoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 177405011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).