zinc 5-[16,25,33-tris(5-hydroxypent-1-ynyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]pent-4-yn-1-ol

C52H40N8O4Zn — CID 134915776

About zinc 5-[16,25,33-tris(5-hydroxypent-1-ynyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]pent-4-yn-1-ol

zinc 5-[16,25,33-tris(5-hydroxypent-1-ynyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]pent-4-yn-1-ol (PubChem CID 134915776) has the molecular formula C52H40N8O4Zn and a molecular weight of 906.33 g/mol. Its IUPAC name is zinc 5-[16,25,33-tris(5-hydroxypent-1-ynyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]pent-4-yn-1-ol.

Molecular Properties

• Compound Name: zinc 5-[16,25,33-tris(5-hydroxypent-1-ynyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]pent-4-yn-1-ol
• PubChem CID: 134915776
• Molecular Formula: C52H40N8O4Zn
• Molecular Weight: 906.33 g/mol
• Exact Mass: 904.25
• IUPAC Name: zinc 5-[16,25,33-tris(5-hydroxypent-1-ynyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]pent-4-yn-1-ol
• SMILES: OCCCC#Cc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(C#CCCCO)cc41)-c1cc(C#CCCCO)ccc1-3)c1cc(C#CCCCO)ccc21.[Zn+2]
• InChI: InChI=1S/C52H40N8O4.Zn/c61-25-9-1-5-13-33-17-21-37-41(29-33)49-54-45(37)53-46-38-22-18-34(14-6-2-10-26-62)30-42(38)50(55-46)57-48-40-24-20-36(16-8-4-12-28-64)32-44(40)52(59-48)60-51-43-31-35(15-7-3-11-27-63)19-23-39(43)47(56-49)58-51;/h17-24,29-32,61-64H,1-4,9-12,25-28H2;/q-2;+2
• InChIKey: YGTAVYURMWNZNM-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 186.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.33
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 5-[16,25,33-tris(5-hydroxypent-1-ynyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]pent-4-yn-1-ol?

The IUPAC name of zinc 5-[16,25,33-tris(5-hydroxypent-1-ynyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]pent-4-yn-1-ol (CID 134915776) is zinc 5-[16,25,33-tris(5-hydroxypent-1-ynyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]pent-4-yn-1-ol.

What is the SMILES notation for zinc 5-[16,25,33-tris(5-hydroxypent-1-ynyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]pent-4-yn-1-ol?

The canonical SMILES for zinc 5-[16,25,33-tris(5-hydroxypent-1-ynyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]pent-4-yn-1-ol is OCCCC#Cc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(C#CCCCO)cc41)-c1cc(C#CCCCO)ccc1-3)c1cc(C#CCCCO)ccc21.[Zn+2].

What is the InChIKey of zinc 5-[16,25,33-tris(5-hydroxypent-1-ynyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]pent-4-yn-1-ol?

The InChIKey is YGTAVYURMWNZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N8O4.Zn/c61-25-9-1-5-13-33-17-21-37-41(29-33)49-54-45(37)53-46-38-22-18-34(14-6-2-10-26-62)30-42(38)50(55-46)57-48-40-24-20-36(16-8-4-12-28-64)32-44(40)52(59-48)60-51-43-31-35(15-7-3-11-27-63)19-23-39(43)47(56-49)58-51;/h17-24,29-32,61-64H,1-4,9-12,25-28H2;/q-2;+2.

What are the key properties of zinc 5-[16,25,33-tris(5-hydroxypent-1-ynyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]pent-4-yn-1-ol?

zinc 5-[16,25,33-tris(5-hydroxypent-1-ynyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]pent-4-yn-1-ol has a molecular weight of 906.33 g/mol, XLogP of 6.62, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 5-[16,25,33-tris(5-hydroxypent-1-ynyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]pent-4-yn-1-ol is sourced from PubChem (CID 134915776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).