zinc;tris(2,2-dimethylpropane);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),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-carboxylic acid

C48H52N8O2Zn — CID 139261580

About zinc;tris(2,2-dimethylpropane);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),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-carboxylic acid

zinc;tris(2,2-dimethylpropane);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),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-carboxylic acid (PubChem CID 139261580) has the molecular formula C48H52N8O2Zn and a molecular weight of 838.39 g/mol. Its IUPAC name is zinc;tris(2,2-dimethylpropane);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),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-carboxylic acid.

Molecular Properties

• Compound Name: zinc;tris(2,2-dimethylpropane);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),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-carboxylic acid
• PubChem CID: 139261580
• Molecular Formula: C48H52N8O2Zn
• Molecular Weight: 838.39 g/mol
• Exact Mass: 836.35
• IUPAC Name: zinc;tris(2,2-dimethylpropane);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),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-carboxylic acid
• SMILES: CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.O=C(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.[Zn+2]
• InChI: InChI=1S/C33H17N8O2.3C5H12.Zn/c42-33(43)16-13-14-23-24(15-16)32-40-30-22-12-6-5-11-21(22)28(38-30)36-26-18-8-2-1-7-17(18)25(34-26)35-27-19-9-3-4-10-20(19)29(37-27)39-31(23)41-32;3*1-5(2,3)4;/h1-15H,(H2-,34,35,36,37,38,39,40,41,42,43);3*1-4H3;/q-1;;;;+2/p-1
• InChIKey: LZRIXVKVHUWFEB-UHFFFAOYSA-M
• XLogP: 11.98
• TPSA: 142.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.39
LogP ≤ 5	11.98
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;tris(2,2-dimethylpropane);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),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-carboxylic acid?

The IUPAC name of zinc;tris(2,2-dimethylpropane);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),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-carboxylic acid (CID 139261580) is zinc;tris(2,2-dimethylpropane);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),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-carboxylic acid.

What is the SMILES notation for zinc;tris(2,2-dimethylpropane);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),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-carboxylic acid?

The canonical SMILES for zinc;tris(2,2-dimethylpropane);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),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-carboxylic acid is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.O=C(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.[Zn+2].

What is the InChIKey of zinc;tris(2,2-dimethylpropane);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),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-carboxylic acid?

The InChIKey is LZRIXVKVHUWFEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H17N8O2.3C5H12.Zn/c42-33(43)16-13-14-23-24(15-16)32-40-30-22-12-6-5-11-21(22)28(38-30)36-26-18-8-2-1-7-17(18)25(34-26)35-27-19-9-3-4-10-20(19)29(37-27)39-31(23)41-32;3*1-5(2,3)4;/h1-15H,(H2-,34,35,36,37,38,39,40,41,42,43);3*1-4H3;/q-1;;;;+2/p-1.

What are the key properties of zinc;tris(2,2-dimethylpropane);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),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-carboxylic acid?

zinc;tris(2,2-dimethylpropane);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),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-carboxylic acid has a molecular weight of 838.39 g/mol, XLogP of 11.98, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;tris(2,2-dimethylpropane);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),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-carboxylic acid is sourced from PubChem (CID 139261580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).