zinc;2,4-ditert-butyl-6-[[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaenyl]oxy]ethylamino]methyl]phenolate;methanol;perchlorate;trihydrate

C99H146ClN5O17Zn — CID 139113806

IUPACzinc;2,4-ditert-butyl-6-[[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaenyl]oxy]ethylamino]methyl]phenolate;methanol;perchlorate;trihydrate
SMILESCO.CO.CO.COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCCNCc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])C2.O.O.O.[O-][Cl+3]([O-])([O-])[O-].[Zn+2]
InChIInChI=1S/C96H129N5O7.3CH4O.ClHO4.3H2O.Zn/c1-89(2,3)72-42-59-36-65-48-75(92(10,11)12)49-66(86(65)106-35-32-97-56-71-54-78(95(19,20)21)55-79(82(71)102)96(22,23)24)37-60-43-73(90(4,5)6)45-62(84(60)104-28)39-68-51-77(94(16,17)18)53-70(88(68)108-58-81-99-31-34-101(81)26)41-64-47-74(91(7,8)9)46-63(85(64)105-29)40-69-52-76(93(13,14)15)50-67(38-61(44-72)83(59)103-27)87(69)107-57-80-98-30-33-100(80)25;3*1-2;2-1(3,4)5;;;;/h30-31,33-34,42-55,97,102H,32,35-41,56-58H2,1-29H3;3*2H,1H3;(H,2,3,4,5);3*1H2;/q;;;;;;;;+2/p-2
InChIKeyUWKOXEWYXHHVRM-UHFFFAOYSA-L
MW1779.12 g/mol
LogP12.41
Rot. Bonds15

About zinc;2,4-ditert-butyl-6-[[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaenyl]oxy]ethylamino]methyl]phenolate;methanol;perchlorate;trihydrate

zinc;2,4-ditert-butyl-6-[[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaenyl]oxy]ethylamino]methyl]phenolate;methanol;perchlorate;trihydrate (PubChem CID 139113806) has the molecular formula C99H146ClN5O17Zn and a molecular weight of 1779.12 g/mol. Its IUPAC name is zinc;2,4-ditert-butyl-6-[[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaenyl]oxy]ethylamino]methyl]phenolate;methanol;perchlorate;trihydrate.

Molecular Properties

Compound Namezinc;2,4-ditert-butyl-6-[[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaenyl]oxy]ethylamino]methyl]phenolate;methanol;perchlorate;trihydrate
PubChem CID139113806
Molecular FormulaC99H146ClN5O17Zn
Molecular Weight1779.12 g/mol
Exact Mass1775.97
IUPAC Namezinc;2,4-ditert-butyl-6-[[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaenyl]oxy]ethylamino]methyl]phenolate;methanol;perchlorate;trihydrate
SMILESCO.CO.CO.COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCCNCc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])C2.O.O.O.[O-][Cl+3]([O-])([O-])[O-].[Zn+2]
InChIInChI=1S/C96H129N5O7.3CH4O.ClHO4.3H2O.Zn/c1-89(2,3)72-42-59-36-65-48-75(92(10,11)12)49-66(86(65)106-35-32-97-56-71-54-78(95(19,20)21)55-79(82(71)102)96(22,23)24)37-60-43-73(90(4,5)6)45-62(84(60)104-28)39-68-51-77(94(16,17)18)53-70(88(68)108-58-81-99-31-34-101(81)26)41-64-47-74(91(7,8)9)46-63(85(64)105-29)40-69-52-76(93(13,14)15)50-67(38-61(44-72)83(59)103-27)87(69)107-57-80-98-30-33-100(80)25;3*1-2;2-1(3,4)5;;;;/h30-31,33-34,42-55,97,102H,32,35-41,56-58H2,1-29H3;3*2H,1H3;(H,2,3,4,5);3*1H2;/q;;;;;;;;+2/p-2
InChIKeyUWKOXEWYXHHVRM-UHFFFAOYSA-L
XLogP12.41
TPSA373.54 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001779.12
LogP ≤ 512.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze zinc;2,4-ditert-butyl-6-[[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaenyl]oxy]ethylamino]methyl]phenolate;methanol;perchlorate;trihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc;2,4-ditert-butyl-6-[[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaenyl]oxy]ethylamino]methyl]phenolate;methanol;perchlorate;trihydrate?
The IUPAC name of zinc;2,4-ditert-butyl-6-[[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaenyl]oxy]ethylamino]methyl]phenolate;methanol;perchlorate;trihydrate (CID 139113806) is zinc;2,4-ditert-butyl-6-[[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaenyl]oxy]ethylamino]methyl]phenolate;methanol;perchlorate;trihydrate.
What is the SMILES notation for zinc;2,4-ditert-butyl-6-[[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaenyl]oxy]ethylamino]methyl]phenolate;methanol;perchlorate;trihydrate?
The canonical SMILES for zinc;2,4-ditert-butyl-6-[[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaenyl]oxy]ethylamino]methyl]phenolate;methanol;perchlorate;trihydrate is CO.CO.CO.COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCCNCc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])C2.O.O.O.[O-][Cl+3]([O-])([O-])[O-].[Zn+2].
What is the InChIKey of zinc;2,4-ditert-butyl-6-[[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaenyl]oxy]ethylamino]methyl]phenolate;methanol;perchlorate;trihydrate?
The InChIKey is UWKOXEWYXHHVRM-UHFFFAOYSA-L. The full InChI is InChI=1S/C96H129N5O7.3CH4O.ClHO4.3H2O.Zn/c1-89(2,3)72-42-59-36-65-48-75(92(10,11)12)49-66(86(65)106-35-32-97-56-71-54-78(95(19,20)21)55-79(82(71)102)96(22,23)24)37-60-43-73(90(4,5)6)45-62(84(60)104-28)39-68-51-77(94(16,17)18)53-70(88(68)108-58-81-99-31-34-101(81)26)41-64-47-74(91(7,8)9)46-63(85(64)105-29)40-69-52-76(93(13,14)15)50-67(38-61(44-72)83(59)103-27)87(69)107-57-80-98-30-33-100(80)25;3*1-2;2-1(3,4)5;;;;/h30-31,33-34,42-55,97,102H,32,35-41,56-58H2,1-29H3;3*2H,1H3;(H,2,3,4,5);3*1H2;/q;;;;;;;;+2/p-2.
What are the key properties of zinc;2,4-ditert-butyl-6-[[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaenyl]oxy]ethylamino]methyl]phenolate;methanol;perchlorate;trihydrate?
zinc;2,4-ditert-butyl-6-[[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaenyl]oxy]ethylamino]methyl]phenolate;methanol;perchlorate;trihydrate has a molecular weight of 1779.12 g/mol, XLogP of 12.41, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2,4-ditert-butyl-6-[[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9(41),10,12,15,17,19(40),21,23,25(39),27,29,31(38),33(37),34-octadecaenyl]oxy]ethylamino]methyl]phenolate;methanol;perchlorate;trihydrate is sourced from PubChem (CID 139113806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).