copper 2-[21,34,47-tris(carboxylatomethyl)-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaen-8-yl]acetate

C56H28CuN8O8-4 — CID 23528134

About copper 2-[21,34,47-tris(carboxylatomethyl)-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaen-8-yl]acetate

copper 2-[21,34,47-tris(carboxylatomethyl)-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaen-8-yl]acetate (PubChem CID 23528134) has the molecular formula C56H28CuN8O8-4 and a molecular weight of 1004.43 g/mol. Its IUPAC name is copper 2-[21,34,47-tris(carboxylatomethyl)-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaen-8-yl]acetate.

Molecular Properties

• Compound Name: copper 2-[21,34,47-tris(carboxylatomethyl)-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaen-8-yl]acetate
• PubChem CID: 23528134
• Molecular Formula: C56H28CuN8O8-4
• Molecular Weight: 1004.43 g/mol
• Exact Mass: 1003.13
• IUPAC Name: copper 2-[21,34,47-tris(carboxylatomethyl)-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaen-8-yl]acetate
• SMILES: O=C([O-])Cc1ccc2cc3c(cc2c1)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5ccc(CC(=O)[O-])cc5cc41)-c1cc4ccc(CC(=O)[O-])cc4cc1-3)c1cc3ccc(CC(=O)[O-])cc3cc21.[Cu+2]
• InChI: InChI=1S/C56H34N8O8.Cu/c65-45(66)13-25-1-5-29-17-37-41(21-33(29)9-25)53-57-49(37)61-54-42-22-34-10-26(14-46(67)68)2-6-30(34)18-38(42)51(58-54)63-56-44-24-36-12-28(16-48(71)72)4-8-32(36)20-40(44)52(60-56)64-55-43-23-35-11-27(15-47(69)70)3-7-31(35)19-39(43)50(59-55)62-53;/h1-12,17-24H,13-16H2,(H6,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72);/q;+2/p-6
• InChIKey: ONTDSCFHVPUAIE-UHFFFAOYSA-H
• XLogP: 3.91
• TPSA: 266.06 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.43
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of copper 2-[21,34,47-tris(carboxylatomethyl)-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaen-8-yl]acetate?

The IUPAC name of copper 2-[21,34,47-tris(carboxylatomethyl)-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaen-8-yl]acetate (CID 23528134) is copper 2-[21,34,47-tris(carboxylatomethyl)-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaen-8-yl]acetate.

What is the SMILES notation for copper 2-[21,34,47-tris(carboxylatomethyl)-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaen-8-yl]acetate?

The canonical SMILES for copper 2-[21,34,47-tris(carboxylatomethyl)-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaen-8-yl]acetate is O=C([O-])Cc1ccc2cc3c(cc2c1)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5ccc(CC(=O)[O-])cc5cc41)-c1cc4ccc(CC(=O)[O-])cc4cc1-3)c1cc3ccc(CC(=O)[O-])cc3cc21.[Cu+2].

What is the InChIKey of copper 2-[21,34,47-tris(carboxylatomethyl)-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaen-8-yl]acetate?

The InChIKey is ONTDSCFHVPUAIE-UHFFFAOYSA-H. The full InChI is InChI=1S/C56H34N8O8.Cu/c65-45(66)13-25-1-5-29-17-37-41(21-33(29)9-25)53-57-49(37)61-54-42-22-34-10-26(14-46(67)68)2-6-30(34)18-38(42)51(58-54)63-56-44-24-36-12-28(16-48(71)72)4-8-32(36)20-40(44)52(60-56)64-55-43-23-35-11-27(15-47(69)70)3-7-31(35)19-39(43)50(59-55)62-53;/h1-12,17-24H,13-16H2,(H6,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72);/q;+2/p-6.

What are the key properties of copper 2-[21,34,47-tris(carboxylatomethyl)-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaen-8-yl]acetate?

copper 2-[21,34,47-tris(carboxylatomethyl)-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaen-8-yl]acetate has a molecular weight of 1004.43 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for copper 2-[21,34,47-tris(carboxylatomethyl)-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaen-8-yl]acetate is sourced from PubChem (CID 23528134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).