zinc 2-hydroxy-N-[(E)-[2-[[35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-17,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-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-5-yl]oxy]phenyl]methylideneamino]benzamide

C88H56N16O12Zn — CID 139241301

About zinc 2-hydroxy-N-[(E)-[2-[[35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-17,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-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-5-yl]oxy]phenyl]methylideneamino]benzamide

zinc 2-hydroxy-N-[(E)-[2-[[35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-17,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-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-5-yl]oxy]phenyl]methylideneamino]benzamide (PubChem CID 139241301) has the molecular formula C88H56N16O12Zn and a molecular weight of 1594.91 g/mol. Its IUPAC name is zinc 2-hydroxy-N-[(E)-[2-[[35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-17,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-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-5-yl]oxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: zinc 2-hydroxy-N-[(E)-[2-[[35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-17,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-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-5-yl]oxy]phenyl]methylideneamino]benzamide
• PubChem CID: 139241301
• Molecular Formula: C88H56N16O12Zn
• Molecular Weight: 1594.91 g/mol
• Exact Mass: 1592.36
• IUPAC Name: zinc 2-hydroxy-N-[(E)-[2-[[35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-17,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-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-5-yl]oxy]phenyl]methylideneamino]benzamide
• SMILES: O=C(N/N=C\c1ccccc1Oc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c(Oc5ccccc5/C=N/NC(=O)c5ccccc5O)cccc41)-c1cccc(Oc4ccccc4/C=N/NC(=O)c4ccccc4O)c1-3)c1cccc(Oc3ccccc3/C=N/NC(=O)c3ccccc3O)c21)c1ccccc1O.[Zn+2]
• InChI: InChI=1S/C88H58N16O12.Zn/c105-61-33-9-5-25-53(61)85(109)101-89-45-49-21-1-13-37-65(49)113-69-41-17-29-57-73(69)81-94-77(57)93-78-58-30-18-43-71(115-67-39-15-3-23-51(67)47-91-103-87(111)55-27-7-11-35-63(55)107)75(58)83(95-78)100-84-76-60(32-20-44-72(76)116-68-40-16-4-24-52(68)48-92-104-88(112)56-28-8-12-36-64(56)108)80(99-84)98-82-74-59(79(96-81)97-82)31-19-42-70(74)114-66-38-14-2-22-50(66)46-90-102-86(110)54-26-6-10-34-62(54)106;/h1-48H,(H10,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112);/q;+2/p-2/b89-45+,90-46+,91-47+,92-48-
• InChIKey: NCZNAAURHIQCNN-IJKHIIGDSA-L
• XLogP: 15.17
• TPSA: 389.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1594.91
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc 2-hydroxy-N-[(E)-[2-[[35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-17,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-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-5-yl]oxy]phenyl]methylideneamino]benzamide?

The IUPAC name of zinc 2-hydroxy-N-[(E)-[2-[[35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-17,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-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-5-yl]oxy]phenyl]methylideneamino]benzamide (CID 139241301) is zinc 2-hydroxy-N-[(E)-[2-[[35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-17,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-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-5-yl]oxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for zinc 2-hydroxy-N-[(E)-[2-[[35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-17,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-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-5-yl]oxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for zinc 2-hydroxy-N-[(E)-[2-[[35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-17,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-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-5-yl]oxy]phenyl]methylideneamino]benzamide is O=C(N/N=C\c1ccccc1Oc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c(Oc5ccccc5/C=N/NC(=O)c5ccccc5O)cccc41)-c1cccc(Oc4ccccc4/C=N/NC(=O)c4ccccc4O)c1-3)c1cccc(Oc3ccccc3/C=N/NC(=O)c3ccccc3O)c21)c1ccccc1O.[Zn+2].

What is the InChIKey of zinc 2-hydroxy-N-[(E)-[2-[[35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-17,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-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-5-yl]oxy]phenyl]methylideneamino]benzamide?

The InChIKey is NCZNAAURHIQCNN-IJKHIIGDSA-L. The full InChI is InChI=1S/C88H58N16O12.Zn/c105-61-33-9-5-25-53(61)85(109)101-89-45-49-21-1-13-37-65(49)113-69-41-17-29-57-73(69)81-94-77(57)93-78-58-30-18-43-71(115-67-39-15-3-23-51(67)47-91-103-87(111)55-27-7-11-35-63(55)107)75(58)83(95-78)100-84-76-60(32-20-44-72(76)116-68-40-16-4-24-52(68)48-92-104-88(112)56-28-8-12-36-64(56)108)80(99-84)98-82-74-59(79(96-81)97-82)31-19-42-70(74)114-66-38-14-2-22-50(66)46-90-102-86(110)54-26-6-10-34-62(54)106;/h1-48H,(H10,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112);/q;+2/p-2/b89-45+,90-46+,91-47+,92-48-;.

What are the key properties of zinc 2-hydroxy-N-[(E)-[2-[[35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-17,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-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-5-yl]oxy]phenyl]methylideneamino]benzamide?

zinc 2-hydroxy-N-[(E)-[2-[[35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-17,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-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-5-yl]oxy]phenyl]methylideneamino]benzamide has a molecular weight of 1594.91 g/mol, XLogP of 15.17, 20 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 2-hydroxy-N-[(E)-[2-[[35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-17,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-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-5-yl]oxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 139241301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).