zinc 14,23,33-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 139261581

About zinc 14,23,33-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 14,23,33-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 139261581) has the molecular formula C45H40N8O2Zn and a molecular weight of 790.26 g/mol. Its IUPAC name is zinc 14,23,33-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 14,23,33-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: 139261581
• Molecular Formula: C45H40N8O2Zn
• Molecular Weight: 790.26 g/mol
• Exact Mass: 788.26
• IUPAC Name: zinc 14,23,33-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)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1cccc(C(C)(C)C)c1-6)c1cccc(C(C)(C)C)c51)-c1ccc(C(=O)O)cc1-4.[Zn+2]
• InChI: InChI=1S/C45H41N8O2.Zn/c1-43(2,3)23-17-19-25-29(21-23)39-47-34(25)46-38-28-20-22(42(54)55)16-18-24(28)35(48-38)50-40-33-27(13-11-15-31(33)45(7,8)9)37(52-40)53-41-32-26(36(49-39)51-41)12-10-14-30(32)44(4,5)6;/h10-21H,1-9H3,(H2-,46,47,48,49,50,51,52,53,54,55);/q-1;+2/p-1
• InChIKey: VGRWFSNFYXXSOX-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 14,23,33-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 14,23,33-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 139261581) is zinc 14,23,33-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 14,23,33-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 14,23,33-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)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1cccc(C(C)(C)C)c1-6)c1cccc(C(C)(C)C)c51)-c1ccc(C(=O)O)cc1-4.[Zn+2].

What is the InChIKey of zinc 14,23,33-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 VGRWFSNFYXXSOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H41N8O2.Zn/c1-43(2,3)23-17-19-25-29(21-23)39-47-34(25)46-38-28-20-22(42(54)55)16-18-24(28)35(48-38)50-40-33-27(13-11-15-31(33)45(7,8)9)37(52-40)53-41-32-26(36(49-39)51-41)12-10-14-30(32)44(4,5)6;/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 14,23,33-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 14,23,33-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 14,23,33-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 139261581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).