zinc 6-thiophen-2-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C36H18N8SZn — CID 140578529

About zinc 6-thiophen-2-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

zinc 6-thiophen-2-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 140578529) has the molecular formula C36H18N8SZn and a molecular weight of 660.05 g/mol. Its IUPAC name is zinc 6-thiophen-2-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: zinc 6-thiophen-2-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• PubChem CID: 140578529
• Molecular Formula: C36H18N8SZn
• Molecular Weight: 660.05 g/mol
• Exact Mass: 658.07
• IUPAC Name: zinc 6-thiophen-2-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• SMILES: [Zn+2].c1csc(-c2ccc3c4nc5nc(nc6[n-]c(nc7nc(nc([n-]4)c3c2)-c2ccccc2-7)c2ccccc62)-c2ccccc2-5)c1
• InChI: InChI=1S/C36H18N8S.Zn/c1-2-9-21-20(8-1)29-37-30(21)39-32-24-12-5-6-13-25(24)34(41-32)43-36-27-18-19(28-14-7-17-45-28)15-16-26(27)35(44-36)42-33-23-11-4-3-10-22(23)31(38-29)40-33;/h1-18H;/q-2;+2
• InChIKey: QQTVDAICACNSMT-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 105.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.05
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
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 6-thiophen-2-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The IUPAC name of zinc 6-thiophen-2-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 140578529) is zinc 6-thiophen-2-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for zinc 6-thiophen-2-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for zinc 6-thiophen-2-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is [Zn+2].c1csc(-c2ccc3c4nc5nc(nc6[n-]c(nc7nc(nc([n-]4)c3c2)-c2ccccc2-7)c2ccccc62)-c2ccccc2-5)c1.

What is the InChIKey of zinc 6-thiophen-2-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The InChIKey is QQTVDAICACNSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18N8S.Zn/c1-2-9-21-20(8-1)29-37-30(21)39-32-24-12-5-6-13-25(24)34(41-32)43-36-27-18-19(28-14-7-17-45-28)15-16-26(27)35(44-36)42-33-23-11-4-3-10-22(23)31(38-29)40-33;/h1-18H;/q-2;+2.

What are the key properties of zinc 6-thiophen-2-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

zinc 6-thiophen-2-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 660.05 g/mol, XLogP of 7.85, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 6-thiophen-2-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 140578529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).