zinc 14,25,33-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carboxylic acid

C45H40N8O2Zn — CID 139261591

About zinc 14,25,33-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carboxylic acid

zinc 14,25,33-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carboxylic acid (PubChem CID 139261591) has the molecular formula C45H40N8O2Zn and a molecular weight of 790.26 g/mol. Its IUPAC name is zinc 14,25,33-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carboxylic acid.

Molecular Properties

• Compound Name: zinc 14,25,33-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carboxylic acid
• PubChem CID: 139261591
• Molecular Formula: C45H40N8O2Zn
• Molecular Weight: 790.26 g/mol
• Exact Mass: 788.26
• IUPAC Name: zinc 14,25,33-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carboxylic acid
• SMILES: CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(C(C)(C)C)ccc41)-c1cc(C(=O)O)ccc1-3)c1c(C(C)(C)C)cccc21.[Zn+2]
• InChI: InChI=1S/C45H41N8O2.Zn/c1-43(2,3)23-14-17-26-30(20-23)39-48-34(26)46-37-28-11-10-12-32(45(7,8)9)33(28)41(53-37)52-36-25-16-13-22(42(54)55)19-29(25)38(50-36)47-35-27-18-15-24(44(4,5)6)21-31(27)40(49-35)51-39;/h10-21H,1-9H3,(H2-,46,47,48,49,50,51,52,53,54,55);/q-1;+2/p-1
• InChIKey: STRVFFDVTOINRL-UHFFFAOYSA-M
• XLogP: 9.72
• TPSA: 142.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.26
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 14,25,33-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carboxylic acid?

The IUPAC name of zinc 14,25,33-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carboxylic acid (CID 139261591) is zinc 14,25,33-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carboxylic acid.

What is the SMILES notation for zinc 14,25,33-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carboxylic acid?

The canonical SMILES for zinc 14,25,33-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carboxylic acid is CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(C(C)(C)C)ccc41)-c1cc(C(=O)O)ccc1-3)c1c(C(C)(C)C)cccc21.[Zn+2].

What is the InChIKey of zinc 14,25,33-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carboxylic acid?

The InChIKey is STRVFFDVTOINRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H41N8O2.Zn/c1-43(2,3)23-14-17-26-30(20-23)39-48-34(26)46-37-28-11-10-12-32(45(7,8)9)33(28)41(53-37)52-36-25-16-13-22(42(54)55)19-29(25)38(50-36)47-35-27-18-15-24(44(4,5)6)21-31(27)40(49-35)51-39;/h10-21H,1-9H3,(H2-,46,47,48,49,50,51,52,53,54,55);/q-1;+2/p-1.

What are the key properties of zinc 14,25,33-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carboxylic acid?

zinc 14,25,33-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carboxylic acid has a molecular weight of 790.26 g/mol, XLogP of 9.72, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 14,25,33-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carboxylic acid is sourced from PubChem (CID 139261591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).