nonasodium;zinc;5-[[7,15,16,24,33-pentakis(3-carboxy-5-carboxylatophenoxy)-25,34-bis(3,5-dicarboxylatophenoxy)-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]benzene-1,3-dicarboxylate

C96H39N8Na9O40Zn — CID 71454594

IUPACnonasodium;zinc;5-[[7,15,16,24,33-pentakis(3-carboxy-5-carboxylatophenoxy)-25,34-bis(3,5-dicarboxylatophenoxy)-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]benzene-1,3-dicarboxylate
SMILESO=C([O-])c1cc(Oc2cc3c(cc2Oc2cc(C(=O)[O-])cc(C(=O)O)c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(Oc6cc(C(=O)[O-])cc(C(=O)[O-])c6)c(Oc6cc(C(=O)[O-])cc(C(=O)O)c6)cc52)-c2cc(Oc5cc(C(=O)[O-])cc(C(=O)O)c5)c(Oc5cc(C(=O)[O-])cc(C(=O)O)c5)cc2-4)c2cc(Oc4cc(C(=O)[O-])cc(C(=O)O)c4)c(Oc4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc32)cc(C(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Zn+2]
InChIInChI=1S/C96H50N8O40.9Na.Zn/c105-81(106)33-1-34(82(107)108)10-49(9-33)137-65-25-57-58(26-66(65)138-50-11-35(83(109)110)2-36(12-50)84(111)112)74-97-73(57)101-75-59-27-67(139-51-13-37(85(113)114)3-38(14-51)86(115)116)68(140-52-15-39(87(117)118)4-40(16-52)88(119)120)28-60(59)77(98-75)103-79-63-31-71(143-55-21-45(93(129)130)7-46(22-55)94(131)132)72(144-56-23-47(95(133)134)8-48(24-56)96(135)136)32-64(63)80(100-79)104-78-62-30-70(142-54-19-43(91(125)126)6-44(20-54)92(127)128)69(29-61(62)76(99-78)102-74)141-53-17-41(89(121)122)5-42(18-53)90(123)124;;;;;;;;;;/h1-32H,(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H2,97,98,99,100,101,102,103,104);;;;;;;;;;/q;9*+1;+2/p-11
InChIKeyWABSTJYKBQFPCG-UHFFFAOYSA-C
MW2216.68 g/mol
LogP-25.27
Rot. Bonds32

About nonasodium;zinc;5-[[7,15,16,24,33-pentakis(3-carboxy-5-carboxylatophenoxy)-25,34-bis(3,5-dicarboxylatophenoxy)-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]benzene-1,3-dicarboxylate

nonasodium;zinc;5-[[7,15,16,24,33-pentakis(3-carboxy-5-carboxylatophenoxy)-25,34-bis(3,5-dicarboxylatophenoxy)-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]benzene-1,3-dicarboxylate (PubChem CID 71454594) has the molecular formula C96H39N8Na9O40Zn and a molecular weight of 2216.68 g/mol. Its IUPAC name is nonasodium;zinc;5-[[7,15,16,24,33-pentakis(3-carboxy-5-carboxylatophenoxy)-25,34-bis(3,5-dicarboxylatophenoxy)-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]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namenonasodium;zinc;5-[[7,15,16,24,33-pentakis(3-carboxy-5-carboxylatophenoxy)-25,34-bis(3,5-dicarboxylatophenoxy)-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]benzene-1,3-dicarboxylate
PubChem CID71454594
Molecular FormulaC96H39N8Na9O40Zn
Molecular Weight2216.68 g/mol
Exact Mass2213.96
IUPAC Namenonasodium;zinc;5-[[7,15,16,24,33-pentakis(3-carboxy-5-carboxylatophenoxy)-25,34-bis(3,5-dicarboxylatophenoxy)-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]benzene-1,3-dicarboxylate
SMILESO=C([O-])c1cc(Oc2cc3c(cc2Oc2cc(C(=O)[O-])cc(C(=O)O)c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(Oc6cc(C(=O)[O-])cc(C(=O)[O-])c6)c(Oc6cc(C(=O)[O-])cc(C(=O)O)c6)cc52)-c2cc(Oc5cc(C(=O)[O-])cc(C(=O)O)c5)c(Oc5cc(C(=O)[O-])cc(C(=O)O)c5)cc2-4)c2cc(Oc4cc(C(=O)[O-])cc(C(=O)O)c4)c(Oc4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc32)cc(C(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Zn+2]
InChIInChI=1S/C96H50N8O40.9Na.Zn/c105-81(106)33-1-34(82(107)108)10-49(9-33)137-65-25-57-58(26-66(65)138-50-11-35(83(109)110)2-36(12-50)84(111)112)74-97-73(57)101-75-59-27-67(139-51-13-37(85(113)114)3-38(14-51)86(115)116)68(140-52-15-39(87(117)118)4-40(16-52)88(119)120)28-60(59)77(98-75)103-79-63-31-71(143-55-21-45(93(129)130)7-46(22-55)94(131)132)72(144-56-23-47(95(133)134)8-48(24-56)96(135)136)32-64(63)80(100-79)104-78-62-30-70(142-54-19-43(91(125)126)6-44(20-54)92(127)128)69(29-61(62)76(99-78)102-74)141-53-17-41(89(121)122)5-42(18-53)90(123)124;;;;;;;;;;/h1-32H,(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H2,97,98,99,100,101,102,103,104);;;;;;;;;;/q;9*+1;+2/p-11
InChIKeyWABSTJYKBQFPCG-UHFFFAOYSA-C
XLogP-25.27
TPSA810.69 Ų
H-Bond Donors7
H-Bond Acceptors41
Rotatable Bonds32
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002216.68
LogP ≤ 5-25.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze nonasodium;zinc;5-[[7,15,16,24,33-pentakis(3-carboxy-5-carboxylatophenoxy)-25,34-bis(3,5-dicarboxylatophenoxy)-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]benzene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of nonasodium;zinc;5-[[7,15,16,24,33-pentakis(3-carboxy-5-carboxylatophenoxy)-25,34-bis(3,5-dicarboxylatophenoxy)-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]benzene-1,3-dicarboxylate?
The IUPAC name of nonasodium;zinc;5-[[7,15,16,24,33-pentakis(3-carboxy-5-carboxylatophenoxy)-25,34-bis(3,5-dicarboxylatophenoxy)-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]benzene-1,3-dicarboxylate (CID 71454594) is nonasodium;zinc;5-[[7,15,16,24,33-pentakis(3-carboxy-5-carboxylatophenoxy)-25,34-bis(3,5-dicarboxylatophenoxy)-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]benzene-1,3-dicarboxylate.
What is the SMILES notation for nonasodium;zinc;5-[[7,15,16,24,33-pentakis(3-carboxy-5-carboxylatophenoxy)-25,34-bis(3,5-dicarboxylatophenoxy)-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]benzene-1,3-dicarboxylate?
The canonical SMILES for nonasodium;zinc;5-[[7,15,16,24,33-pentakis(3-carboxy-5-carboxylatophenoxy)-25,34-bis(3,5-dicarboxylatophenoxy)-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]benzene-1,3-dicarboxylate is O=C([O-])c1cc(Oc2cc3c(cc2Oc2cc(C(=O)[O-])cc(C(=O)O)c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(Oc6cc(C(=O)[O-])cc(C(=O)[O-])c6)c(Oc6cc(C(=O)[O-])cc(C(=O)O)c6)cc52)-c2cc(Oc5cc(C(=O)[O-])cc(C(=O)O)c5)c(Oc5cc(C(=O)[O-])cc(C(=O)O)c5)cc2-4)c2cc(Oc4cc(C(=O)[O-])cc(C(=O)O)c4)c(Oc4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc32)cc(C(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Zn+2].
What is the InChIKey of nonasodium;zinc;5-[[7,15,16,24,33-pentakis(3-carboxy-5-carboxylatophenoxy)-25,34-bis(3,5-dicarboxylatophenoxy)-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]benzene-1,3-dicarboxylate?
The InChIKey is WABSTJYKBQFPCG-UHFFFAOYSA-C. The full InChI is InChI=1S/C96H50N8O40.9Na.Zn/c105-81(106)33-1-34(82(107)108)10-49(9-33)137-65-25-57-58(26-66(65)138-50-11-35(83(109)110)2-36(12-50)84(111)112)74-97-73(57)101-75-59-27-67(139-51-13-37(85(113)114)3-38(14-51)86(115)116)68(140-52-15-39(87(117)118)4-40(16-52)88(119)120)28-60(59)77(98-75)103-79-63-31-71(143-55-21-45(93(129)130)7-46(22-55)94(131)132)72(144-56-23-47(95(133)134)8-48(24-56)96(135)136)32-64(63)80(100-79)104-78-62-30-70(142-54-19-43(91(125)126)6-44(20-54)92(127)128)69(29-61(62)76(99-78)102-74)141-53-17-41(89(121)122)5-42(18-53)90(123)124;;;;;;;;;;/h1-32H,(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H2,97,98,99,100,101,102,103,104);;;;;;;;;;/q;9*+1;+2/p-11.
What are the key properties of nonasodium;zinc;5-[[7,15,16,24,33-pentakis(3-carboxy-5-carboxylatophenoxy)-25,34-bis(3,5-dicarboxylatophenoxy)-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]benzene-1,3-dicarboxylate?
nonasodium;zinc;5-[[7,15,16,24,33-pentakis(3-carboxy-5-carboxylatophenoxy)-25,34-bis(3,5-dicarboxylatophenoxy)-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]benzene-1,3-dicarboxylate has a molecular weight of 2216.68 g/mol, XLogP of -25.27, 32 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for nonasodium;zinc;5-[[7,15,16,24,33-pentakis(3-carboxy-5-carboxylatophenoxy)-25,34-bis(3,5-dicarboxylatophenoxy)-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]benzene-1,3-dicarboxylate is sourced from PubChem (CID 71454594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).