zinc 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-carbaldehyde

C33H16N8OZn — CID 58713597

About zinc 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-carbaldehyde

zinc 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-carbaldehyde (PubChem CID 58713597) has the molecular formula C33H16N8OZn and a molecular weight of 605.94 g/mol. Its IUPAC name is zinc 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-carbaldehyde.

Molecular Properties

• Compound Name: zinc 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-carbaldehyde
• PubChem CID: 58713597
• Molecular Formula: C33H16N8OZn
• Molecular Weight: 605.94 g/mol
• Exact Mass: 604.07
• IUPAC Name: zinc 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-carbaldehyde
• SMILES: O=Cc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.[Zn+2]
• InChI: InChI=1S/C33H17N8O.Zn/c42-16-17-13-14-24-25(15-17)33-40-31-23-12-6-5-11-22(23)29(38-31)36-27-19-8-2-1-7-18(19)26(34-27)35-28-20-9-3-4-10-21(20)30(37-28)39-32(24)41-33;/h1-16H,(H-,34,35,36,37,38,39,40,41,42);/q-1;+2/p-1
• InChIKey: BDMKMAXGVJKBGC-UHFFFAOYSA-M
• XLogP: 5.94
• TPSA: 122.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.94
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 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-carbaldehyde?

The IUPAC name of zinc 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-carbaldehyde (CID 58713597) is zinc 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-carbaldehyde.

What is the SMILES notation for zinc 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-carbaldehyde?

The canonical SMILES for zinc 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-carbaldehyde is O=Cc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.[Zn+2].

What is the InChIKey of zinc 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-carbaldehyde?

The InChIKey is BDMKMAXGVJKBGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H17N8O.Zn/c42-16-17-13-14-24-25(15-17)33-40-31-23-12-6-5-11-22(23)29(38-31)36-27-19-8-2-1-7-18(19)26(34-27)35-28-20-9-3-4-10-21(20)30(37-28)39-32(24)41-33;/h1-16H,(H-,34,35,36,37,38,39,40,41,42);/q-1;+2/p-1.

What are the key properties of zinc 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-carbaldehyde?

zinc 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-carbaldehyde has a molecular weight of 605.94 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 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-carbaldehyde is sourced from PubChem (CID 58713597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).