zinc tetraethyl 14,28,49,63-tetraoxo-13,29,48,64,75,86-hexaza-78,85-diazanidapentadecacyclo[39.29.4.46,36.12,5.115,19.123,27.137,40.150,54.158,62.171,74.07,12.030,35.042,47.065,70.179,82]hexaoctaconta-1,3,5,7,9,11,15,17,19(84),23(83),24,26,30,32,34,36(79),37,39,41(74),42,44,46,50,52,54(77),58(76),59,61,65,67,69,71(75),72,80,82(86)-pentatriacontaene-21,21,56,56-tetracarboxylate

C90H72N8O12Zn — CID 22835141

About zinc tetraethyl 14,28,49,63-tetraoxo-13,29,48,64,75,86-hexaza-78,85-diazanidapentadecacyclo[39.29.4.46,36.12,5.115,19.123,27.137,40.150,54.158,62.171,74.07,12.030,35.042,47.065,70.179,82]hexaoctaconta-1,3,5,7,9,11,15,17,19(84),23(83),24,26,30,32,34,36(79),37,39,41(74),42,44,46,50,52,54(77),58(76),59,61,65,67,69,71(75),72,80,82(86)-pentatriacontaene-21,21,56,56-tetracarboxylate

zinc tetraethyl 14,28,49,63-tetraoxo-13,29,48,64,75,86-hexaza-78,85-diazanidapentadecacyclo[39.29.4.46,36.12,5.115,19.123,27.137,40.150,54.158,62.171,74.07,12.030,35.042,47.065,70.179,82]hexaoctaconta-1,3,5,7,9,11,15,17,19(84),23(83),24,26,30,32,34,36(79),37,39,41(74),42,44,46,50,52,54(77),58(76),59,61,65,67,69,71(75),72,80,82(86)-pentatriacontaene-21,21,56,56-tetracarboxylate (PubChem CID 22835141) has the molecular formula C90H72N8O12Zn and a molecular weight of 1523.00 g/mol. Its IUPAC name is zinc tetraethyl 14,28,49,63-tetraoxo-13,29,48,64,75,86-hexaza-78,85-diazanidapentadecacyclo[39.29.4.46,36.12,5.115,19.123,27.137,40.150,54.158,62.171,74.07,12.030,35.042,47.065,70.179,82]hexaoctaconta-1,3,5,7,9,11,15,17,19(84),23(83),24,26,30,32,34,36(79),37,39,41(74),42,44,46,50,52,54(77),58(76),59,61,65,67,69,71(75),72,80,82(86)-pentatriacontaene-21,21,56,56-tetracarboxylate.

Molecular Properties

• Compound Name: zinc tetraethyl 14,28,49,63-tetraoxo-13,29,48,64,75,86-hexaza-78,85-diazanidapentadecacyclo[39.29.4.46,36.12,5.115,19.123,27.137,40.150,54.158,62.171,74.07,12.030,35.042,47.065,70.179,82]hexaoctaconta-1,3,5,7,9,11,15,17,19(84),23(83),24,26,30,32,34,36(79),37,39,41(74),42,44,46,50,52,54(77),58(76),59,61,65,67,69,71(75),72,80,82(86)-pentatriacontaene-21,21,56,56-tetracarboxylate
• PubChem CID: 22835141
• Molecular Formula: C90H72N8O12Zn
• Molecular Weight: 1523.00 g/mol
• Exact Mass: 1520.46
• IUPAC Name: zinc tetraethyl 14,28,49,63-tetraoxo-13,29,48,64,75,86-hexaza-78,85-diazanidapentadecacyclo[39.29.4.46,36.12,5.115,19.123,27.137,40.150,54.158,62.171,74.07,12.030,35.042,47.065,70.179,82]hexaoctaconta-1,3,5,7,9,11,15,17,19(84),23(83),24,26,30,32,34,36(79),37,39,41(74),42,44,46,50,52,54(77),58(76),59,61,65,67,69,71(75),72,80,82(86)-pentatriacontaene-21,21,56,56-tetracarboxylate
• SMILES: CCOC(=O)C1(C(=O)OCC)Cc2cccc(c2)C(=O)Nc2ccccc2-c2c3nc(c(c4ccc([n-]4)c4c5nc(c(c6ccc2[n-]6)-c2ccccc2NC(=O)c2cccc(c2)CC(C(=O)OCC)(C(=O)OCC)Cc2cccc(c2)C(=O)Nc2ccccc2-4)C=C5)-c2ccccc2NC(=O)c2cccc(c2)C1)C=C3.[Zn+2]
• InChI: InChI=1S/C90H74N8O12.Zn/c1-5-107-85(103)89(86(104)108-6-2)49-53-21-17-25-57(45-53)81(99)95-65-33-13-9-29-61(65)77-69-37-38-70(91-69)78(62-30-10-14-34-66(62)96-82(100)58-26-18-22-54(46-58)50-89)74-42-44-76(94-74)80-64-32-12-16-36-68(64)98-84(102)60-28-20-24-56(48-60)52-90(87(105)109-7-3,88(106)110-8-4)51-55-23-19-27-59(47-55)83(101)97-67-35-15-11-31-63(67)79(71-39-40-72(80)92-71)75-43-41-73(77)93-75;/h9-48H,5-8,49-52H2,1-4H3,(H6,91,92,93,94,95,96,97,98,99,100,101,102);/q;+2/p-2/b77-69-,77-73-,78-70-,78-74-,79-71+,79-75-,80-72+,80-76-
• InChIKey: BUFOQZJEKIIJPV-TYBYDOMPSA-L
• XLogP: 16.01
• TPSA: 275.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1523.00
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc tetraethyl 14,28,49,63-tetraoxo-13,29,48,64,75,86-hexaza-78,85-diazanidapentadecacyclo[39.29.4.46,36.12,5.115,19.123,27.137,40.150,54.158,62.171,74.07,12.030,35.042,47.065,70.179,82]hexaoctaconta-1,3,5,7,9,11,15,17,19(84),23(83),24,26,30,32,34,36(79),37,39,41(74),42,44,46,50,52,54(77),58(76),59,61,65,67,69,71(75),72,80,82(86)-pentatriacontaene-21,21,56,56-tetracarboxylate?

The IUPAC name of zinc tetraethyl 14,28,49,63-tetraoxo-13,29,48,64,75,86-hexaza-78,85-diazanidapentadecacyclo[39.29.4.46,36.12,5.115,19.123,27.137,40.150,54.158,62.171,74.07,12.030,35.042,47.065,70.179,82]hexaoctaconta-1,3,5,7,9,11,15,17,19(84),23(83),24,26,30,32,34,36(79),37,39,41(74),42,44,46,50,52,54(77),58(76),59,61,65,67,69,71(75),72,80,82(86)-pentatriacontaene-21,21,56,56-tetracarboxylate (CID 22835141) is zinc tetraethyl 14,28,49,63-tetraoxo-13,29,48,64,75,86-hexaza-78,85-diazanidapentadecacyclo[39.29.4.46,36.12,5.115,19.123,27.137,40.150,54.158,62.171,74.07,12.030,35.042,47.065,70.179,82]hexaoctaconta-1,3,5,7,9,11,15,17,19(84),23(83),24,26,30,32,34,36(79),37,39,41(74),42,44,46,50,52,54(77),58(76),59,61,65,67,69,71(75),72,80,82(86)-pentatriacontaene-21,21,56,56-tetracarboxylate.

What is the SMILES notation for zinc tetraethyl 14,28,49,63-tetraoxo-13,29,48,64,75,86-hexaza-78,85-diazanidapentadecacyclo[39.29.4.46,36.12,5.115,19.123,27.137,40.150,54.158,62.171,74.07,12.030,35.042,47.065,70.179,82]hexaoctaconta-1,3,5,7,9,11,15,17,19(84),23(83),24,26,30,32,34,36(79),37,39,41(74),42,44,46,50,52,54(77),58(76),59,61,65,67,69,71(75),72,80,82(86)-pentatriacontaene-21,21,56,56-tetracarboxylate?

The canonical SMILES for zinc tetraethyl 14,28,49,63-tetraoxo-13,29,48,64,75,86-hexaza-78,85-diazanidapentadecacyclo[39.29.4.46,36.12,5.115,19.123,27.137,40.150,54.158,62.171,74.07,12.030,35.042,47.065,70.179,82]hexaoctaconta-1,3,5,7,9,11,15,17,19(84),23(83),24,26,30,32,34,36(79),37,39,41(74),42,44,46,50,52,54(77),58(76),59,61,65,67,69,71(75),72,80,82(86)-pentatriacontaene-21,21,56,56-tetracarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2cccc(c2)C(=O)Nc2ccccc2-c2c3nc(c(c4ccc([n-]4)c4c5nc(c(c6ccc2[n-]6)-c2ccccc2NC(=O)c2cccc(c2)CC(C(=O)OCC)(C(=O)OCC)Cc2cccc(c2)C(=O)Nc2ccccc2-4)C=C5)-c2ccccc2NC(=O)c2cccc(c2)C1)C=C3.[Zn+2].

What is the InChIKey of zinc tetraethyl 14,28,49,63-tetraoxo-13,29,48,64,75,86-hexaza-78,85-diazanidapentadecacyclo[39.29.4.46,36.12,5.115,19.123,27.137,40.150,54.158,62.171,74.07,12.030,35.042,47.065,70.179,82]hexaoctaconta-1,3,5,7,9,11,15,17,19(84),23(83),24,26,30,32,34,36(79),37,39,41(74),42,44,46,50,52,54(77),58(76),59,61,65,67,69,71(75),72,80,82(86)-pentatriacontaene-21,21,56,56-tetracarboxylate?

The InChIKey is BUFOQZJEKIIJPV-TYBYDOMPSA-L. The full InChI is InChI=1S/C90H74N8O12.Zn/c1-5-107-85(103)89(86(104)108-6-2)49-53-21-17-25-57(45-53)81(99)95-65-33-13-9-29-61(65)77-69-37-38-70(91-69)78(62-30-10-14-34-66(62)96-82(100)58-26-18-22-54(46-58)50-89)74-42-44-76(94-74)80-64-32-12-16-36-68(64)98-84(102)60-28-20-24-56(48-60)52-90(87(105)109-7-3,88(106)110-8-4)51-55-23-19-27-59(47-55)83(101)97-67-35-15-11-31-63(67)79(71-39-40-72(80)92-71)75-43-41-73(77)93-75;/h9-48H,5-8,49-52H2,1-4H3,(H6,91,92,93,94,95,96,97,98,99,100,101,102);/q;+2/p-2/b77-69-,77-73-,78-70-,78-74-,79-71+,79-75-,80-72+,80-76-;.

What are the key properties of zinc tetraethyl 14,28,49,63-tetraoxo-13,29,48,64,75,86-hexaza-78,85-diazanidapentadecacyclo[39.29.4.46,36.12,5.115,19.123,27.137,40.150,54.158,62.171,74.07,12.030,35.042,47.065,70.179,82]hexaoctaconta-1,3,5,7,9,11,15,17,19(84),23(83),24,26,30,32,34,36(79),37,39,41(74),42,44,46,50,52,54(77),58(76),59,61,65,67,69,71(75),72,80,82(86)-pentatriacontaene-21,21,56,56-tetracarboxylate?

zinc tetraethyl 14,28,49,63-tetraoxo-13,29,48,64,75,86-hexaza-78,85-diazanidapentadecacyclo[39.29.4.46,36.12,5.115,19.123,27.137,40.150,54.158,62.171,74.07,12.030,35.042,47.065,70.179,82]hexaoctaconta-1,3,5,7,9,11,15,17,19(84),23(83),24,26,30,32,34,36(79),37,39,41(74),42,44,46,50,52,54(77),58(76),59,61,65,67,69,71(75),72,80,82(86)-pentatriacontaene-21,21,56,56-tetracarboxylate has a molecular weight of 1523.00 g/mol, XLogP of 16.01, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for zinc tetraethyl 14,28,49,63-tetraoxo-13,29,48,64,75,86-hexaza-78,85-diazanidapentadecacyclo[39.29.4.46,36.12,5.115,19.123,27.137,40.150,54.158,62.171,74.07,12.030,35.042,47.065,70.179,82]hexaoctaconta-1,3,5,7,9,11,15,17,19(84),23(83),24,26,30,32,34,36(79),37,39,41(74),42,44,46,50,52,54(77),58(76),59,61,65,67,69,71(75),72,80,82(86)-pentatriacontaene-21,21,56,56-tetracarboxylate is sourced from PubChem (CID 22835141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).