[3-[[17,23,32-tris[3-(3-triethoxysilylpropanoyloxymethyl)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-5-yl]oxy]phenyl]methyl 3-triethoxysilylpropanoate

C96H114N8O24Si4 — CID 177459086

IUPAC[3-[[17,23,32-tris[3-(3-triethoxysilylpropanoyloxymethyl)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-5-yl]oxy]phenyl]methyl 3-triethoxysilylpropanoate
SMILESCCO[Si](CCC(=O)OCc1cccc(Oc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(Oc6cccc(COC(=O)CC[Si](OCC)(OCC)OCC)c6)c52)-c2c(Oc5cccc(COC(=O)CC[Si](OCC)(OCC)OCC)c5)cccc2-4)c2cccc(Oc4cccc(COC(=O)CC[Si](OCC)(OCC)OCC)c4)c32)c1)(OCC)OCC
InChIInChI=1S/C96H114N8O24Si4/c1-13-113-129(114-14-2,115-15-3)53-49-81(105)109-61-65-33-25-37-69(57-65)125-77-45-29-41-73-85(77)93-98-89(73)97-90-74-42-30-47-79(127-71-39-27-35-67(59-71)63-111-83(107)51-55-131(119-19-7,120-20-8)121-21-9)87(74)95(99-90)104-96-88-76(44-32-48-80(88)128-72-40-28-36-68(60-72)64-112-84(108)52-56-132(122-22-10,123-23-11)124-24-12)92(103-96)102-94-86-75(91(100-93)101-94)43-31-46-78(86)126-70-38-26-34-66(58-70)62-110-82(106)50-54-130(116-16-4,117-17-5)118-18-6/h25-48,57-60H,13-24,49-56,61-64H2,1-12H3,(H2,97,98,99,100,101,102,103,104)
InChIKeyLJECXCIHZLQLCI-UHFFFAOYSA-N
MW1876.34 g/mol
LogP19.97
Rot. Bonds52

About [3-[[17,23,32-tris[3-(3-triethoxysilylpropanoyloxymethyl)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-5-yl]oxy]phenyl]methyl 3-triethoxysilylpropanoate

[3-[[17,23,32-tris[3-(3-triethoxysilylpropanoyloxymethyl)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-5-yl]oxy]phenyl]methyl 3-triethoxysilylpropanoate (PubChem CID 177459086) has the molecular formula C96H114N8O24Si4 and a molecular weight of 1876.34 g/mol. Its IUPAC name is [3-[[17,23,32-tris[3-(3-triethoxysilylpropanoyloxymethyl)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-5-yl]oxy]phenyl]methyl 3-triethoxysilylpropanoate.

Molecular Properties

Compound Name[3-[[17,23,32-tris[3-(3-triethoxysilylpropanoyloxymethyl)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-5-yl]oxy]phenyl]methyl 3-triethoxysilylpropanoate
PubChem CID177459086
Molecular FormulaC96H114N8O24Si4
Molecular Weight1876.34 g/mol
Exact Mass1874.70
IUPAC Name[3-[[17,23,32-tris[3-(3-triethoxysilylpropanoyloxymethyl)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-5-yl]oxy]phenyl]methyl 3-triethoxysilylpropanoate
SMILESCCO[Si](CCC(=O)OCc1cccc(Oc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(Oc6cccc(COC(=O)CC[Si](OCC)(OCC)OCC)c6)c52)-c2c(Oc5cccc(COC(=O)CC[Si](OCC)(OCC)OCC)c5)cccc2-4)c2cccc(Oc4cccc(COC(=O)CC[Si](OCC)(OCC)OCC)c4)c32)c1)(OCC)OCC
InChIInChI=1S/C96H114N8O24Si4/c1-13-113-129(114-14-2,115-15-3)53-49-81(105)109-61-65-33-25-37-69(57-65)125-77-45-29-41-73-85(77)93-98-89(73)97-90-74-42-30-47-79(127-71-39-27-35-67(59-71)63-111-83(107)51-55-131(119-19-7,120-20-8)121-21-9)87(74)95(99-90)104-96-88-76(44-32-48-80(88)128-72-40-28-36-68(60-72)64-112-84(108)52-56-132(122-22-10,123-23-11)124-24-12)92(103-96)102-94-86-75(91(100-93)101-94)43-31-46-78(86)126-70-38-26-34-66(58-70)62-110-82(106)50-54-130(116-16-4,117-17-5)118-18-6/h25-48,57-60H,13-24,49-56,61-64H2,1-12H3,(H2,97,98,99,100,101,102,103,104)
InChIKeyLJECXCIHZLQLCI-UHFFFAOYSA-N
XLogP19.97
TPSA361.80 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds52
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001876.34
LogP ≤ 519.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [3-[[17,23,32-tris[3-(3-triethoxysilylpropanoyloxymethyl)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-5-yl]oxy]phenyl]methyl 3-triethoxysilylpropanoate with MolForge

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Related Compounds

5,14,23,32-tetrakis(2-methoxyethoxy)-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 140753154
5,14,23,32-tetrakis(4-methylpentan-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 135446169
5,14,23-tris(2,4-dimethylpentan-3-yloxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1,3(44),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(42),29,31,33,35,37,39-henicosaene
CID 177389744
5,14,32-tris(2,4-dimethylpentan-3-yloxy)-24,25-bis(dodecylsulfanyl)-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),20,22,24,26,28,30(37),31(36),32,34-nonadecaene
CID 137303811
8-(1-methylpyridin-1-ium-3-yl)oxy-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 15979652
zinc trimethyl-[3-[[14,23,32-tris[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-5-yl]oxy]phenyl]azanium
CID 140777485
5,14,23,32-tetrakis(octylsulfanyl)-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 177447085
1-O-[3-[3-[14,32-bis(3,5-ditert-butylphenyl)-23-[3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]oxypropyl]phenyl]-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),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]phenyl]propyl] 3-O-tert-butyl propanedioate
CID 46896083
(3-methoxyphenyl)methyl pentanoate
CID 78789338
5,14,23,32-tetrakis[2,6-bis(2-ethylhexoxy)phenyl]-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(27),23,25,28,30(37),31,33,35-nonadecaene
CID 177472285
1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91728163
4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate
CID 91728169

Frequently Asked Questions

What is the IUPAC name of [3-[[17,23,32-tris[3-(3-triethoxysilylpropanoyloxymethyl)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-5-yl]oxy]phenyl]methyl 3-triethoxysilylpropanoate?
The IUPAC name of [3-[[17,23,32-tris[3-(3-triethoxysilylpropanoyloxymethyl)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-5-yl]oxy]phenyl]methyl 3-triethoxysilylpropanoate (CID 177459086) is [3-[[17,23,32-tris[3-(3-triethoxysilylpropanoyloxymethyl)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-5-yl]oxy]phenyl]methyl 3-triethoxysilylpropanoate.
What is the SMILES notation for [3-[[17,23,32-tris[3-(3-triethoxysilylpropanoyloxymethyl)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-5-yl]oxy]phenyl]methyl 3-triethoxysilylpropanoate?
The canonical SMILES for [3-[[17,23,32-tris[3-(3-triethoxysilylpropanoyloxymethyl)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-5-yl]oxy]phenyl]methyl 3-triethoxysilylpropanoate is CCO[Si](CCC(=O)OCc1cccc(Oc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(Oc6cccc(COC(=O)CC[Si](OCC)(OCC)OCC)c6)c52)-c2c(Oc5cccc(COC(=O)CC[Si](OCC)(OCC)OCC)c5)cccc2-4)c2cccc(Oc4cccc(COC(=O)CC[Si](OCC)(OCC)OCC)c4)c32)c1)(OCC)OCC.
What is the InChIKey of [3-[[17,23,32-tris[3-(3-triethoxysilylpropanoyloxymethyl)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-5-yl]oxy]phenyl]methyl 3-triethoxysilylpropanoate?
The InChIKey is LJECXCIHZLQLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H114N8O24Si4/c1-13-113-129(114-14-2,115-15-3)53-49-81(105)109-61-65-33-25-37-69(57-65)125-77-45-29-41-73-85(77)93-98-89(73)97-90-74-42-30-47-79(127-71-39-27-35-67(59-71)63-111-83(107)51-55-131(119-19-7,120-20-8)121-21-9)87(74)95(99-90)104-96-88-76(44-32-48-80(88)128-72-40-28-36-68(60-72)64-112-84(108)52-56-132(122-22-10,123-23-11)124-24-12)92(103-96)102-94-86-75(91(100-93)101-94)43-31-46-78(86)126-70-38-26-34-66(58-70)62-110-82(106)50-54-130(116-16-4,117-17-5)118-18-6/h25-48,57-60H,13-24,49-56,61-64H2,1-12H3,(H2,97,98,99,100,101,102,103,104).
What are the key properties of [3-[[17,23,32-tris[3-(3-triethoxysilylpropanoyloxymethyl)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-5-yl]oxy]phenyl]methyl 3-triethoxysilylpropanoate?
[3-[[17,23,32-tris[3-(3-triethoxysilylpropanoyloxymethyl)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-5-yl]oxy]phenyl]methyl 3-triethoxysilylpropanoate has a molecular weight of 1876.34 g/mol, XLogP of 19.97, 52 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[17,23,32-tris[3-(3-triethoxysilylpropanoyloxymethyl)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-5-yl]oxy]phenyl]methyl 3-triethoxysilylpropanoate is sourced from PubChem (CID 177459086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).