zinc 1-[4-[4-[[15-[4-(4-acetylpiperazin-1-yl)phenoxy]-24,33-bis(3-methylphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]piperazin-1-yl]ethanone

C70H56N12O6Zn — CID 147443647

About zinc 1-[4-[4-[[15-[4-(4-acetylpiperazin-1-yl)phenoxy]-24,33-bis(3-methylphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]piperazin-1-yl]ethanone

zinc 1-[4-[4-[[15-[4-(4-acetylpiperazin-1-yl)phenoxy]-24,33-bis(3-methylphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]piperazin-1-yl]ethanone (PubChem CID 147443647) has the molecular formula C70H56N12O6Zn and a molecular weight of 1226.69 g/mol. Its IUPAC name is zinc 1-[4-[4-[[15-[4-(4-acetylpiperazin-1-yl)phenoxy]-24,33-bis(3-methylphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: zinc 1-[4-[4-[[15-[4-(4-acetylpiperazin-1-yl)phenoxy]-24,33-bis(3-methylphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 147443647
• Molecular Formula: C70H56N12O6Zn
• Molecular Weight: 1226.69 g/mol
• Exact Mass: 1224.37
• IUPAC Name: zinc 1-[4-[4-[[15-[4-(4-acetylpiperazin-1-yl)phenoxy]-24,33-bis(3-methylphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2ccc(Oc3ccc4c(c3)-c3nc-4nc4[n-]c(nc5nc(nc6[n-]c(n3)c3ccc(Oc7ccc(N8CCN(C(C)=O)CC8)cc7)cc63)-c3ccc(Oc6cccc(C)c6)cc3-5)c3ccc(Oc5cccc(C)c5)cc43)cc2)CC1.[Zn+2]
• InChI: InChI=1S/C70H56N12O6.Zn/c1-41-7-5-9-49(35-41)87-53-21-25-57-61(39-53)70-76-65(57)74-68-59-37-51(85-47-15-11-45(12-16-47)81-31-27-79(28-32-81)43(3)83)19-23-55(59)63(72-68)71-67-60-38-52(86-48-17-13-46(14-18-48)82-33-29-80(30-34-82)44(4)84)20-24-56(60)64(73-67)75-69-62-40-54(22-26-58(62)66(77-69)78-70)88-50-10-6-8-42(2)36-50;/h5-26,35-40H,27-34H2,1-4H3;/q-2;+2
• InChIKey: DWRVSGNMCKRGRQ-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 189.56 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.69
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 1-[4-[4-[[15-[4-(4-acetylpiperazin-1-yl)phenoxy]-24,33-bis(3-methylphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]piperazin-1-yl]ethanone?

The IUPAC name of zinc 1-[4-[4-[[15-[4-(4-acetylpiperazin-1-yl)phenoxy]-24,33-bis(3-methylphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]piperazin-1-yl]ethanone (CID 147443647) is zinc 1-[4-[4-[[15-[4-(4-acetylpiperazin-1-yl)phenoxy]-24,33-bis(3-methylphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for zinc 1-[4-[4-[[15-[4-(4-acetylpiperazin-1-yl)phenoxy]-24,33-bis(3-methylphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for zinc 1-[4-[4-[[15-[4-(4-acetylpiperazin-1-yl)phenoxy]-24,33-bis(3-methylphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Oc3ccc4c(c3)-c3nc-4nc4[n-]c(nc5nc(nc6[n-]c(n3)c3ccc(Oc7ccc(N8CCN(C(C)=O)CC8)cc7)cc63)-c3ccc(Oc6cccc(C)c6)cc3-5)c3ccc(Oc5cccc(C)c5)cc43)cc2)CC1.[Zn+2].

What is the InChIKey of zinc 1-[4-[4-[[15-[4-(4-acetylpiperazin-1-yl)phenoxy]-24,33-bis(3-methylphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]piperazin-1-yl]ethanone?

The InChIKey is DWRVSGNMCKRGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H56N12O6.Zn/c1-41-7-5-9-49(35-41)87-53-21-25-57-61(39-53)70-76-65(57)74-68-59-37-51(85-47-15-11-45(12-16-47)81-31-27-79(28-32-81)43(3)83)19-23-55(59)63(72-68)71-67-60-38-52(86-48-17-13-46(14-18-48)82-33-29-80(30-34-82)44(4)84)20-24-56(60)64(73-67)75-69-62-40-54(22-26-58(62)66(77-69)78-70)88-50-10-6-8-42(2)36-50;/h5-26,35-40H,27-34H2,1-4H3;/q-2;+2.

What are the key properties of zinc 1-[4-[4-[[15-[4-(4-acetylpiperazin-1-yl)phenoxy]-24,33-bis(3-methylphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]piperazin-1-yl]ethanone?

zinc 1-[4-[4-[[15-[4-(4-acetylpiperazin-1-yl)phenoxy]-24,33-bis(3-methylphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]piperazin-1-yl]ethanone has a molecular weight of 1226.69 g/mol, XLogP of 13.25, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 1-[4-[4-[[15-[4-(4-acetylpiperazin-1-yl)phenoxy]-24,33-bis(3-methylphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 147443647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).