zinc 2,5,11,14,20,23,29,32,37,39-decaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

C28H12N12Zn — CID 13006902

About zinc 2,5,11,14,20,23,29,32,37,39-decaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

zinc 2,5,11,14,20,23,29,32,37,39-decaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 13006902) has the molecular formula C28H12N12Zn and a molecular weight of 581.88 g/mol. Its IUPAC name is zinc 2,5,11,14,20,23,29,32,37,39-decaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

• Compound Name: zinc 2,5,11,14,20,23,29,32,37,39-decaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
• PubChem CID: 13006902
• Molecular Formula: C28H12N12Zn
• Molecular Weight: 581.88 g/mol
• Exact Mass: 580.06
• IUPAC Name: zinc 2,5,11,14,20,23,29,32,37,39-decaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
• SMILES: [Zn+2].c1cnc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ncccc41)-c1ncccc1-3)c1ncccc21
• InChI: InChI=1S/C28H12N12.Zn/c1-5-13-17(29-9-1)25-33-21(13)37-26-18-14(6-2-10-30-18)23(34-26)39-28-20-16(8-4-12-32-20)24(36-28)40-27-19-15(7-3-11-31-19)22(35-27)38-25;/h1-12H;/q-2;+2
• InChIKey: DPGXKTZVHULMJG-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 157.10 Ų
• H-Bond Acceptors: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.88
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 2,5,11,14,20,23,29,32,37,39-decaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The IUPAC name of zinc 2,5,11,14,20,23,29,32,37,39-decaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 13006902) is zinc 2,5,11,14,20,23,29,32,37,39-decaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

What is the SMILES notation for zinc 2,5,11,14,20,23,29,32,37,39-decaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The canonical SMILES for zinc 2,5,11,14,20,23,29,32,37,39-decaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is [Zn+2].c1cnc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ncccc41)-c1ncccc1-3)c1ncccc21.

What is the InChIKey of zinc 2,5,11,14,20,23,29,32,37,39-decaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The InChIKey is DPGXKTZVHULMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12N12.Zn/c1-5-13-17(29-9-1)25-33-21(13)37-26-18-14(6-2-10-30-18)23(34-26)39-28-20-16(8-4-12-32-20)24(36-28)40-27-19-15(7-3-11-31-19)22(35-27)38-25;/h1-12H;/q-2;+2.

What are the key properties of zinc 2,5,11,14,20,23,29,32,37,39-decaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

zinc 2,5,11,14,20,23,29,32,37,39-decaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 581.88 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 2,5,11,14,20,23,29,32,37,39-decaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 13006902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).