zinc;phenylmethanamine;11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,17,29-triamine;diperchlorate

C79H96Cl2N10O14Zn — CID 139190336

IUPACzinc;phenylmethanamine;11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,17,29-triamine;diperchlorate
SMILESCOc1c2cc(N)cc1Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(N)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(N)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)C2.NCc1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2]
InChIInChI=1S/C72H87N9O6.C7H9N.2ClHO4.Zn/c1-70(2,3)55-28-43-22-49-34-58(73)36-51(64(49)82-13)24-45-30-56(71(4,5)6)32-47(68(45)86-41-62-77-17-20-80(62)11)26-53-38-60(75)39-54(66(53)84-15)27-48-33-57(72(7,8)9)31-46(69(48)87-42-63-78-18-21-81(63)12)25-52-37-59(74)35-50(65(52)83-14)23-44(29-55)67(43)85-40-61-76-16-19-79(61)10;8-6-7-4-2-1-3-5-7;2*2-1(3,4)5;/h16-21,28-39H,22-27,40-42,73-75H2,1-15H3;1-5H,6,8H2;2*(H,2,3,4,5);/q;;;;+2/p-2
InChIKeyCETHEPDLRUDYIQ-UHFFFAOYSA-L
MW1545.99 g/mol
LogP4.78
Rot. Bonds13

About zinc;phenylmethanamine;11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,17,29-triamine;diperchlorate

zinc;phenylmethanamine;11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,17,29-triamine;diperchlorate (PubChem CID 139190336) has the molecular formula C79H96Cl2N10O14Zn and a molecular weight of 1545.99 g/mol. Its IUPAC name is zinc;phenylmethanamine;11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,17,29-triamine;diperchlorate.

Molecular Properties

Compound Namezinc;phenylmethanamine;11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,17,29-triamine;diperchlorate
PubChem CID139190336
Molecular FormulaC79H96Cl2N10O14Zn
Molecular Weight1545.99 g/mol
Exact Mass1542.58
IUPAC Namezinc;phenylmethanamine;11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,17,29-triamine;diperchlorate
SMILESCOc1c2cc(N)cc1Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(N)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(N)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)C2.NCc1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2]
InChIInChI=1S/C72H87N9O6.C7H9N.2ClHO4.Zn/c1-70(2,3)55-28-43-22-49-34-58(73)36-51(64(49)82-13)24-45-30-56(71(4,5)6)32-47(68(45)86-41-62-77-17-20-80(62)11)26-53-38-60(75)39-54(66(53)84-15)27-48-33-57(72(7,8)9)31-46(69(48)87-42-63-78-18-21-81(63)12)25-52-37-59(74)35-50(65(52)83-14)23-44(29-55)67(43)85-40-61-76-16-19-79(61)10;8-6-7-4-2-1-3-5-7;2*2-1(3,4)5;/h16-21,28-39H,22-27,40-42,73-75H2,1-15H3;1-5H,6,8H2;2*(H,2,3,4,5);/q;;;;+2/p-2
InChIKeyCETHEPDLRUDYIQ-UHFFFAOYSA-L
XLogP4.78
TPSA397.40 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001545.99
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze zinc;phenylmethanamine;11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,17,29-triamine;diperchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc;phenylmethanamine;11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,17,29-triamine;diperchlorate?
The IUPAC name of zinc;phenylmethanamine;11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,17,29-triamine;diperchlorate (CID 139190336) is zinc;phenylmethanamine;11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,17,29-triamine;diperchlorate.
What is the SMILES notation for zinc;phenylmethanamine;11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,17,29-triamine;diperchlorate?
The canonical SMILES for zinc;phenylmethanamine;11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,17,29-triamine;diperchlorate is COc1c2cc(N)cc1Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(N)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(N)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)C2.NCc1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].
What is the InChIKey of zinc;phenylmethanamine;11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,17,29-triamine;diperchlorate?
The InChIKey is CETHEPDLRUDYIQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C72H87N9O6.C7H9N.2ClHO4.Zn/c1-70(2,3)55-28-43-22-49-34-58(73)36-51(64(49)82-13)24-45-30-56(71(4,5)6)32-47(68(45)86-41-62-77-17-20-80(62)11)26-53-38-60(75)39-54(66(53)84-15)27-48-33-57(72(7,8)9)31-46(69(48)87-42-63-78-18-21-81(63)12)25-52-37-59(74)35-50(65(52)83-14)23-44(29-55)67(43)85-40-61-76-16-19-79(61)10;8-6-7-4-2-1-3-5-7;2*2-1(3,4)5;/h16-21,28-39H,22-27,40-42,73-75H2,1-15H3;1-5H,6,8H2;2*(H,2,3,4,5);/q;;;;+2/p-2.
What are the key properties of zinc;phenylmethanamine;11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,17,29-triamine;diperchlorate?
zinc;phenylmethanamine;11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,17,29-triamine;diperchlorate has a molecular weight of 1545.99 g/mol, XLogP of 4.78, 13 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;phenylmethanamine;11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,17,29-triamine;diperchlorate is sourced from PubChem (CID 139190336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).