N-[(E)-[2-[[16,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]methylideneamino]-2-hydroxybenzamide

C88H58N16O12 — CID 139241306

IUPACN-[(E)-[2-[[16,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]methylideneamino]-2-hydroxybenzamide
SMILESO=C(N/N=C\c1ccccc1Oc1cccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c12)-c1cc(Oc2ccccc2/C=N/NC(=O)c2ccccc2O)ccc1-6)c1ccc(Oc2ccccc2/C=N/NC(=O)c2ccccc2O)cc51)-c1cccc(Oc2ccccc2/C=N/NC(=O)c2ccccc2O)c1-4)c1ccccc1O
InChIInChI=1S/C88H58N16O12/c105-65-29-9-5-23-57(65)85(109)101-89-45-49-19-1-13-33-69(49)113-53-39-41-55-63(43-53)81-94-77(55)93-78-56-42-40-54(114-70-34-14-2-20-50(70)46-90-102-86(110)58-24-6-10-30-66(58)106)44-64(56)82(95-78)100-84-76-62(28-18-38-74(76)116-72-36-16-4-22-52(72)48-92-104-88(112)60-26-8-12-32-68(60)108)80(99-84)98-83-75-61(79(96-81)97-83)27-17-37-73(75)115-71-35-15-3-21-51(71)47-91-103-87(111)59-25-7-11-31-67(59)107/h1-48,105-108H,(H,101,109)(H,102,110)(H,103,111)(H,104,112)(H2,93,94,95,96,97,98,99,100)/b89-45+,90-46+,91-47+,92-48-
InChIKeyNIFKHXKATDMCOD-VVRFBJIFSA-N
MW1531.53 g/mol
LogP15.92
Rot. Bonds20

About N-[(E)-[2-[[16,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]methylideneamino]-2-hydroxybenzamide

N-[(E)-[2-[[16,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]methylideneamino]-2-hydroxybenzamide (PubChem CID 139241306) has the molecular formula C88H58N16O12 and a molecular weight of 1531.53 g/mol. Its IUPAC name is N-[(E)-[2-[[16,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[2-[[16,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]methylideneamino]-2-hydroxybenzamide
PubChem CID139241306
Molecular FormulaC88H58N16O12
Molecular Weight1531.53 g/mol
Exact Mass1530.44
IUPAC NameN-[(E)-[2-[[16,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]methylideneamino]-2-hydroxybenzamide
SMILESO=C(N/N=C\c1ccccc1Oc1cccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c12)-c1cc(Oc2ccccc2/C=N/NC(=O)c2ccccc2O)ccc1-6)c1ccc(Oc2ccccc2/C=N/NC(=O)c2ccccc2O)cc51)-c1cccc(Oc2ccccc2/C=N/NC(=O)c2ccccc2O)c1-4)c1ccccc1O
InChIInChI=1S/C88H58N16O12/c105-65-29-9-5-23-57(65)85(109)101-89-45-49-19-1-13-33-69(49)113-53-39-41-55-63(43-53)81-94-77(55)93-78-56-42-40-54(114-70-34-14-2-20-50(70)46-90-102-86(110)58-24-6-10-30-66(58)106)44-64(56)82(95-78)100-84-76-62(28-18-38-74(76)116-72-36-16-4-22-52(72)48-92-104-88(112)60-26-8-12-32-68(60)108)80(99-84)98-83-75-61(79(96-81)97-83)27-17-37-73(75)115-71-35-15-3-21-51(71)47-91-103-87(111)59-25-7-11-31-67(59)107/h1-48,105-108H,(H,101,109)(H,102,110)(H,103,111)(H,104,112)(H2,93,94,95,96,97,98,99,100)/b89-45+,90-46+,91-47+,92-48-
InChIKeyNIFKHXKATDMCOD-VVRFBJIFSA-N
XLogP15.92
TPSA392.60 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001531.53
LogP ≤ 515.92
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze N-[(E)-[2-[[16,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]methylideneamino]-2-hydroxybenzamide with MolForge

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Related Compounds

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
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene-6,15-diol
CID 135480406
[3-[[17,23,32-tris[3-(3-triethoxysilylpropanoyloxymethyl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[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]methyl 3-triethoxysilylpropanoate
CID 177459086
gold(1+);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6-diol
CID 135623195
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5-carbaldehyde
CID 135759054
2-hydroxy-N-[(Z)-(2-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 135883025
2-(2-hydroxyphenyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781271
6,15,24,33-tetrakis(2,5-dimethoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 177472021
N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 9077721
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126395056
2,5-dihydroxy-N-[(E)-naphthalen-1-ylmethylideneamino]benzamide
CID 17126515
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
CID 136781359

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[[16,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]methylideneamino]-2-hydroxybenzamide?
The IUPAC name of N-[(E)-[2-[[16,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]methylideneamino]-2-hydroxybenzamide (CID 139241306) is N-[(E)-[2-[[16,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[2-[[16,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for N-[(E)-[2-[[16,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]methylideneamino]-2-hydroxybenzamide is O=C(N/N=C\c1ccccc1Oc1cccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c12)-c1cc(Oc2ccccc2/C=N/NC(=O)c2ccccc2O)ccc1-6)c1ccc(Oc2ccccc2/C=N/NC(=O)c2ccccc2O)cc51)-c1cccc(Oc2ccccc2/C=N/NC(=O)c2ccccc2O)c1-4)c1ccccc1O.
What is the InChIKey of N-[(E)-[2-[[16,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]methylideneamino]-2-hydroxybenzamide?
The InChIKey is NIFKHXKATDMCOD-VVRFBJIFSA-N. The full InChI is InChI=1S/C88H58N16O12/c105-65-29-9-5-23-57(65)85(109)101-89-45-49-19-1-13-33-69(49)113-53-39-41-55-63(43-53)81-94-77(55)93-78-56-42-40-54(114-70-34-14-2-20-50(70)46-90-102-86(110)58-24-6-10-30-66(58)106)44-64(56)82(95-78)100-84-76-62(28-18-38-74(76)116-72-36-16-4-22-52(72)48-92-104-88(112)60-26-8-12-32-68(60)108)80(99-84)98-83-75-61(79(96-81)97-83)27-17-37-73(75)115-71-35-15-3-21-51(71)47-91-103-87(111)59-25-7-11-31-67(59)107/h1-48,105-108H,(H,101,109)(H,102,110)(H,103,111)(H,104,112)(H2,93,94,95,96,97,98,99,100)/b89-45+,90-46+,91-47+,92-48-.
What are the key properties of N-[(E)-[2-[[16,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]methylideneamino]-2-hydroxybenzamide?
N-[(E)-[2-[[16,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]methylideneamino]-2-hydroxybenzamide has a molecular weight of 1531.53 g/mol, XLogP of 15.92, 20 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[[16,26-bis[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-35-[2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 139241306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).