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

C96H82N8O16 — CID 177477655

IUPAC2-[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
SMILESOCCc1ccc(Oc2cc3c(cc2Oc2ccc(CCO)cc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(Oc6ccc(CCO)cc6)c(Oc6ccc(CCO)cc6)cc52)-c2cc(Oc5ccc(CCO)cc5)c(Oc5ccc(CCO)cc5)cc2-4)c2cc(Oc4ccc(CCO)cc4)c(Oc4ccc(CCO)cc4)cc32)cc1
InChIInChI=1S/C96H82N8O16/c105-41-33-57-1-17-65(18-2-57)113-81-49-73-74(50-82(81)114-66-19-3-58(4-20-66)34-42-106)90-97-89(73)101-91-75-51-83(115-67-21-5-59(6-22-67)35-43-107)84(116-68-23-7-60(8-24-68)36-44-108)52-76(75)93(98-91)103-95-79-55-87(119-71-29-13-63(14-30-71)39-47-111)88(120-72-31-15-64(16-32-72)40-48-112)56-80(79)96(100-95)104-94-78-54-86(118-70-27-11-62(12-28-70)38-46-110)85(53-77(78)92(99-94)102-90)117-69-25-9-61(10-26-69)37-45-109/h1-32,49-56,105-112H,33-48H2,(H2,97,98,99,100,101,102,103,104)
InChIKeyIQWJUEKCJZORQI-UHFFFAOYSA-N
MW1603.75 g/mol
LogP17.49
Rot. Bonds32

About 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

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 (PubChem CID 177477655) has the molecular formula C96H82N8O16 and a molecular weight of 1603.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID177477655
Molecular FormulaC96H82N8O16
Molecular Weight1603.75 g/mol
Exact Mass1602.58
IUPAC Name2-[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
SMILESOCCc1ccc(Oc2cc3c(cc2Oc2ccc(CCO)cc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(Oc6ccc(CCO)cc6)c(Oc6ccc(CCO)cc6)cc52)-c2cc(Oc5ccc(CCO)cc5)c(Oc5ccc(CCO)cc5)cc2-4)c2cc(Oc4ccc(CCO)cc4)c(Oc4ccc(CCO)cc4)cc32)cc1
InChIInChI=1S/C96H82N8O16/c105-41-33-57-1-17-65(18-2-57)113-81-49-73-74(50-82(81)114-66-19-3-58(4-20-66)34-42-106)90-97-89(73)101-91-75-51-83(115-67-21-5-59(6-22-67)35-43-107)84(116-68-23-7-60(8-24-68)36-44-108)52-76(75)93(98-91)103-95-79-55-87(119-71-29-13-63(14-30-71)39-47-111)88(120-72-31-15-64(16-32-72)40-48-112)56-80(79)96(100-95)104-94-78-54-86(118-70-27-11-62(12-28-70)38-46-110)85(53-77(78)92(99-94)102-90)117-69-25-9-61(10-26-69)37-45-109/h1-32,49-56,105-112H,33-48H2,(H2,97,98,99,100,101,102,103,104)
InChIKeyIQWJUEKCJZORQI-UHFFFAOYSA-N
XLogP17.49
TPSA344.60 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001603.75
LogP ≤ 517.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Analyze 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 with MolForge

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Related Compounds

3-[4-[[15,24,33-tris[4-(2-carboxyethyl)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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]propanoic acid
CID 177420174
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
6,7,15,16,24,25,33,34-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
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
33-[[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)phenyl]methoxy]-6,7,15,16,24,25-hexakis(4-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene
CID 135080725
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
4-[[15,24,33-tris(4-carboxyphenoxy)-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid
CID 59912959
6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-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 177458198
2-[4-[4-[4,6-bis[4-[4-(2-hydroxyethyl)phenyl]-2,5-dimethylphenyl]-1,3,5-triazin-2-yl]-2,5-dimethylphenyl]phenyl]ethanol
CID 155058332
2-[4-(2-methylquinolin-4-yl)oxyphenyl]ethanol
CID 107709613
6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-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 155135057

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OCCc1ccc(Oc2cc3c(cc2Oc2ccc(CCO)cc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(Oc6ccc(CCO)cc6)c(Oc6ccc(CCO)cc6)cc52)-c2cc(Oc5ccc(CCO)cc5)c(Oc5ccc(CCO)cc5)cc2-4)c2cc(Oc4ccc(CCO)cc4)c(Oc4ccc(CCO)cc4)cc32)cc1.
What is the InChIKey of 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?
The InChIKey is IQWJUEKCJZORQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H82N8O16/c105-41-33-57-1-17-65(18-2-57)113-81-49-73-74(50-82(81)114-66-19-3-58(4-20-66)34-42-106)90-97-89(73)101-91-75-51-83(115-67-21-5-59(6-22-67)35-43-107)84(116-68-23-7-60(8-24-68)36-44-108)52-76(75)93(98-91)103-95-79-55-87(119-71-29-13-63(14-30-71)39-47-111)88(120-72-31-15-64(16-32-72)40-48-112)56-80(79)96(100-95)104-94-78-54-86(118-70-27-11-62(12-28-70)38-46-110)85(53-77(78)92(99-94)102-90)117-69-25-9-61(10-26-69)37-45-109/h1-32,49-56,105-112H,33-48H2,(H2,97,98,99,100,101,102,103,104).
What are the key properties of 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?
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 has a molecular weight of 1603.75 g/mol, XLogP of 17.49, 32 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177477655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).