zinc 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-carboxyphenyl)-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]benzoic acid

C80H32F24N12O4Zn — CID 172677566

About zinc 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-carboxyphenyl)-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]benzoic acid

zinc 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-carboxyphenyl)-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]benzoic acid (PubChem CID 172677566) has the molecular formula C80H32F24N12O4Zn and a molecular weight of 1746.56 g/mol. Its IUPAC name is zinc 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-carboxyphenyl)-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]benzoic acid.

Molecular Properties

• Compound Name: zinc 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-carboxyphenyl)-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]benzoic acid
• PubChem CID: 172677566
• Molecular Formula: C80H32F24N12O4Zn
• Molecular Weight: 1746.56 g/mol
• Exact Mass: 1744.16
• IUPAC Name: zinc 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-carboxyphenyl)-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]benzoic acid
• SMILES: O=C(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)O)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/C80H34F24N12O4.Zn/c81-73(82,83)37-13-33(14-38(21-37)74(84,85)86)45-9-11-47(35-17-41(77(93,94)95)23-42(18-35)78(96,97)98)59-57(45)67-111-63-49-25-53-54(106-61(105-53)29-1-5-31(6-2-29)71(117)118)26-50(49)64(109-63)112-68-58-46(34-15-39(75(87,88)89)22-40(16-34)76(90,91)92)10-12-48(36-19-43(79(99,100)101)24-44(20-36)80(102,103)104)60(58)70(116-68)114-66-52-28-56-55(27-51(52)65(110-66)113-69(59)115-67)107-62(108-56)30-3-7-32(8-4-30)72(119)120;/h1-28H,(H6,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2
• InChIKey: LZLBFGNMDBPDEG-UHFFFAOYSA-L
• XLogP: 23.43
• TPSA: 237.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1746.56
LogP ≤ 5	23.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-carboxyphenyl)-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]benzoic acid?

The IUPAC name of zinc 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-carboxyphenyl)-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]benzoic acid (CID 172677566) is zinc 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-carboxyphenyl)-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]benzoic acid.

What is the SMILES notation for zinc 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-carboxyphenyl)-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]benzoic acid?

The canonical SMILES for zinc 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-carboxyphenyl)-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]benzoic acid is O=C(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)O)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 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-carboxyphenyl)-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]benzoic acid?

The InChIKey is LZLBFGNMDBPDEG-UHFFFAOYSA-L. The full InChI is InChI=1S/C80H34F24N12O4.Zn/c81-73(82,83)37-13-33(14-38(21-37)74(84,85)86)45-9-11-47(35-17-41(77(93,94)95)23-42(18-35)78(96,97)98)59-57(45)67-111-63-49-25-53-54(106-61(105-53)29-1-5-31(6-2-29)71(117)118)26-50(49)64(109-63)112-68-58-46(34-15-39(75(87,88)89)22-40(16-34)76(90,91)92)10-12-48(36-19-43(79(99,100)101)24-44(20-36)80(102,103)104)60(58)70(116-68)114-66-52-28-56-55(27-51(52)65(110-66)113-69(59)115-67)107-62(108-56)30-3-7-32(8-4-30)72(119)120;/h1-28H,(H6,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2.

What are the key properties of zinc 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-carboxyphenyl)-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]benzoic acid?

zinc 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-carboxyphenyl)-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]benzoic acid has a molecular weight of 1746.56 g/mol, XLogP of 23.43, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-carboxyphenyl)-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]benzoic acid is sourced from PubChem (CID 172677566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).