zinc methyl 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-methoxycarbonylphenyl)-2,11,16,18,23,32,37,39,43,45-decaza-44,46-diazanidaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(43),2,4,6,8,10,12(45),13,15(19),16,20,22,24,26,28,30,32,34,36(40),37,41-henicosaen-17-yl]benzoate

C82H36F24N12O4Zn — CID 172677573

About zinc methyl 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-methoxycarbonylphenyl)-2,11,16,18,23,32,37,39,43,45-decaza-44,46-diazanidaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(43),2,4,6,8,10,12(45),13,15(19),16,20,22,24,26,28,30,32,34,36(40),37,41-henicosaen-17-yl]benzoate

zinc methyl 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-methoxycarbonylphenyl)-2,11,16,18,23,32,37,39,43,45-decaza-44,46-diazanidaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(43),2,4,6,8,10,12(45),13,15(19),16,20,22,24,26,28,30,32,34,36(40),37,41-henicosaen-17-yl]benzoate (PubChem CID 172677573) has the molecular formula C82H36F24N12O4Zn and a molecular weight of 1774.61 g/mol. Its IUPAC name is zinc methyl 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-methoxycarbonylphenyl)-2,11,16,18,23,32,37,39,43,45-decaza-44,46-diazanidaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(43),2,4,6,8,10,12(45),13,15(19),16,20,22,24,26,28,30,32,34,36(40),37,41-henicosaen-17-yl]benzoate.

Molecular Properties

• Compound Name: zinc methyl 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-methoxycarbonylphenyl)-2,11,16,18,23,32,37,39,43,45-decaza-44,46-diazanidaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(43),2,4,6,8,10,12(45),13,15(19),16,20,22,24,26,28,30,32,34,36(40),37,41-henicosaen-17-yl]benzoate
• PubChem CID: 172677573
• Molecular Formula: C82H36F24N12O4Zn
• Molecular Weight: 1774.61 g/mol
• Exact Mass: 1772.19
• IUPAC Name: zinc methyl 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-methoxycarbonylphenyl)-2,11,16,18,23,32,37,39,43,45-decaza-44,46-diazanidaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(43),2,4,6,8,10,12(45),13,15(19),16,20,22,24,26,28,30,32,34,36(40),37,41-henicosaen-17-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2nc3cc4c(cc3[nH]2)-c2nc-4nc3[n-]c(nc4nc(nc5[n-]c(n2)c2c(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)ccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)c52)-c2cc5nc(-c6ccc(C(=O)OC)cc6)[nH]c5cc2-4)c2c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c32)cc1.[Zn+2]
• InChI: InChI=1S/C82H38F24N12O4.Zn/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2
• InChIKey: HLGFZUPAUVAIBA-UHFFFAOYSA-L
• XLogP: 23.60
• TPSA: 215.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1774.61
LogP ≤ 5	23.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc methyl 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-methoxycarbonylphenyl)-2,11,16,18,23,32,37,39,43,45-decaza-44,46-diazanidaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(43),2,4,6,8,10,12(45),13,15(19),16,20,22,24,26,28,30,32,34,36(40),37,41-henicosaen-17-yl]benzoate?

The IUPAC name of zinc methyl 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-methoxycarbonylphenyl)-2,11,16,18,23,32,37,39,43,45-decaza-44,46-diazanidaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(43),2,4,6,8,10,12(45),13,15(19),16,20,22,24,26,28,30,32,34,36(40),37,41-henicosaen-17-yl]benzoate (CID 172677573) is zinc methyl 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-methoxycarbonylphenyl)-2,11,16,18,23,32,37,39,43,45-decaza-44,46-diazanidaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(43),2,4,6,8,10,12(45),13,15(19),16,20,22,24,26,28,30,32,34,36(40),37,41-henicosaen-17-yl]benzoate.

What is the SMILES notation for zinc methyl 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-methoxycarbonylphenyl)-2,11,16,18,23,32,37,39,43,45-decaza-44,46-diazanidaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(43),2,4,6,8,10,12(45),13,15(19),16,20,22,24,26,28,30,32,34,36(40),37,41-henicosaen-17-yl]benzoate?

The canonical SMILES for zinc methyl 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-methoxycarbonylphenyl)-2,11,16,18,23,32,37,39,43,45-decaza-44,46-diazanidaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(43),2,4,6,8,10,12(45),13,15(19),16,20,22,24,26,28,30,32,34,36(40),37,41-henicosaen-17-yl]benzoate is COC(=O)c1ccc(-c2nc3cc4c(cc3[nH]2)-c2nc-4nc3[n-]c(nc4nc(nc5[n-]c(n2)c2c(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)ccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)c52)-c2cc5nc(-c6ccc(C(=O)OC)cc6)[nH]c5cc2-4)c2c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c32)cc1.[Zn+2].

What is the InChIKey of zinc methyl 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-methoxycarbonylphenyl)-2,11,16,18,23,32,37,39,43,45-decaza-44,46-diazanidaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(43),2,4,6,8,10,12(45),13,15(19),16,20,22,24,26,28,30,32,34,36(40),37,41-henicosaen-17-yl]benzoate?

The InChIKey is HLGFZUPAUVAIBA-UHFFFAOYSA-L. The full InChI is InChI=1S/C82H38F24N12O4.Zn/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2.

What are the key properties of zinc methyl 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-methoxycarbonylphenyl)-2,11,16,18,23,32,37,39,43,45-decaza-44,46-diazanidaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(43),2,4,6,8,10,12(45),13,15(19),16,20,22,24,26,28,30,32,34,36(40),37,41-henicosaen-17-yl]benzoate?

zinc methyl 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-methoxycarbonylphenyl)-2,11,16,18,23,32,37,39,43,45-decaza-44,46-diazanidaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(43),2,4,6,8,10,12(45),13,15(19),16,20,22,24,26,28,30,32,34,36(40),37,41-henicosaen-17-yl]benzoate has a molecular weight of 1774.61 g/mol, XLogP of 23.60, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for zinc methyl 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-methoxycarbonylphenyl)-2,11,16,18,23,32,37,39,43,45-decaza-44,46-diazanidaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(43),2,4,6,8,10,12(45),13,15(19),16,20,22,24,26,28,30,32,34,36(40),37,41-henicosaen-17-yl]benzoate is sourced from PubChem (CID 172677573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).