zinc 15,25,34-tritert-butyl-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carbaldehyde

C45H40N8OZn — CID 58713586

About zinc 15,25,34-tritert-butyl-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carbaldehyde

zinc 15,25,34-tritert-butyl-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carbaldehyde (PubChem CID 58713586) has the molecular formula C45H40N8OZn and a molecular weight of 774.26 g/mol. Its IUPAC name is zinc 15,25,34-tritert-butyl-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carbaldehyde.

Molecular Properties

• Compound Name: zinc 15,25,34-tritert-butyl-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carbaldehyde
• PubChem CID: 58713586
• Molecular Formula: C45H40N8OZn
• Molecular Weight: 774.26 g/mol
• Exact Mass: 772.26
• IUPAC Name: zinc 15,25,34-tritert-butyl-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carbaldehyde
• SMILES: CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(C(C)(C)C)cc41)-c1cc(C=O)ccc1-3)c1cc(C(C)(C)C)ccc21.[Zn+2]
• InChI: InChI=1S/C45H41N8O.Zn/c1-43(2,3)24-11-15-28-32(19-24)40-48-35-27-14-10-23(22-54)18-31(27)39(47-35)53-42-34-21-26(45(7,8)9)13-17-30(34)38(52-42)51-41-33-20-25(44(4,5)6)12-16-29(33)37(50-41)46-36(28)49-40;/h10-22H,1-9H3,(H-,46,47,48,49,50,51,52,53,54);/q-1;+2/p-1
• InChIKey: POKVGNHIQFBWHM-UHFFFAOYSA-M
• XLogP: 9.83
• TPSA: 122.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.26
LogP ≤ 5	9.83
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 15,25,34-tritert-butyl-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carbaldehyde?

The IUPAC name of zinc 15,25,34-tritert-butyl-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carbaldehyde (CID 58713586) is zinc 15,25,34-tritert-butyl-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carbaldehyde.

What is the SMILES notation for zinc 15,25,34-tritert-butyl-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carbaldehyde?

The canonical SMILES for zinc 15,25,34-tritert-butyl-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carbaldehyde is CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(C(C)(C)C)cc41)-c1cc(C=O)ccc1-3)c1cc(C(C)(C)C)ccc21.[Zn+2].

What is the InChIKey of zinc 15,25,34-tritert-butyl-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carbaldehyde?

The InChIKey is POKVGNHIQFBWHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H41N8O.Zn/c1-43(2,3)24-11-15-28-32(19-24)40-48-35-27-14-10-23(22-54)18-31(27)39(47-35)53-42-34-21-26(45(7,8)9)13-17-30(34)38(52-42)51-41-33-20-25(44(4,5)6)12-16-29(33)37(50-41)46-36(28)49-40;/h10-22H,1-9H3,(H-,46,47,48,49,50,51,52,53,54);/q-1;+2/p-1.

What are the key properties of zinc 15,25,34-tritert-butyl-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carbaldehyde?

zinc 15,25,34-tritert-butyl-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carbaldehyde has a molecular weight of 774.26 g/mol, XLogP of 9.83, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 15,25,34-tritert-butyl-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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6-carbaldehyde is sourced from PubChem (CID 58713586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).