N-[39-[[hydroxy(phenyl)methylidene]amino]-2,8,15,24,30,37-hexaoxo-5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6,9,11,13,16,18,21,26(42),28,31,33,35,38,40,43-octadecaen-17-yl]benzenecarboximidic acid

C56H28N4O8 — CID 136728691

IUPACN-[39-[[hydroxy(phenyl)methylidene]amino]-2,8,15,24,30,37-hexaoxo-5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6,9,11,13,16,18,21,26(42),28,31,33,35,38,40,43-octadecaen-17-yl]benzenecarboximidic acid
SMILESO=c1c2ccccc2c(=O)c2c1c(/N=C(\O)c1ccccc1)cc1c3ccc4c(=O)c5c(ccc6c7cc(/N=C(\O)c8ccccc8)c8c(=O)c9ccccc9c(=O)c8c7[nH]c65)c(=O)c4c3[nH]c12
InChIInChI=1S/C56H28N4O8/c61-49-29-15-7-9-17-31(29)51(63)43-41(49)37(57-55(67)25-11-3-1-4-12-25)23-35-27-19-21-33-39(45(27)59-47(35)43)53(65)34-22-20-28-36-24-38(58-56(68)26-13-5-2-6-14-26)42-44(48(36)60-46(28)40(34)54(33)66)52(64)32-18-10-8-16-30(32)50(42)62/h1-24,59-60H,(H,57,67)(H,58,68)
InChIKeyBZRDLUQFYZMOQM-UHFFFAOYSA-N
MW884.86 g/mol
LogP9.62
Rot. Bonds4

About N-[39-[[hydroxy(phenyl)methylidene]amino]-2,8,15,24,30,37-hexaoxo-5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6,9,11,13,16,18,21,26(42),28,31,33,35,38,40,43-octadecaen-17-yl]benzenecarboximidic acid

N-[39-[[hydroxy(phenyl)methylidene]amino]-2,8,15,24,30,37-hexaoxo-5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6,9,11,13,16,18,21,26(42),28,31,33,35,38,40,43-octadecaen-17-yl]benzenecarboximidic acid (PubChem CID 136728691) has the molecular formula C56H28N4O8 and a molecular weight of 884.86 g/mol. Its IUPAC name is N-[39-[[hydroxy(phenyl)methylidene]amino]-2,8,15,24,30,37-hexaoxo-5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6,9,11,13,16,18,21,26(42),28,31,33,35,38,40,43-octadecaen-17-yl]benzenecarboximidic acid.

Molecular Properties

Compound NameN-[39-[[hydroxy(phenyl)methylidene]amino]-2,8,15,24,30,37-hexaoxo-5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6,9,11,13,16,18,21,26(42),28,31,33,35,38,40,43-octadecaen-17-yl]benzenecarboximidic acid
PubChem CID136728691
Molecular FormulaC56H28N4O8
Molecular Weight884.86 g/mol
Exact Mass884.19
IUPAC NameN-[39-[[hydroxy(phenyl)methylidene]amino]-2,8,15,24,30,37-hexaoxo-5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6,9,11,13,16,18,21,26(42),28,31,33,35,38,40,43-octadecaen-17-yl]benzenecarboximidic acid
SMILESO=c1c2ccccc2c(=O)c2c1c(/N=C(\O)c1ccccc1)cc1c3ccc4c(=O)c5c(ccc6c7cc(/N=C(\O)c8ccccc8)c8c(=O)c9ccccc9c(=O)c8c7[nH]c65)c(=O)c4c3[nH]c12
InChIInChI=1S/C56H28N4O8/c61-49-29-15-7-9-17-31(29)51(63)43-41(49)37(57-55(67)25-11-3-1-4-12-25)23-35-27-19-21-33-39(45(27)59-47(35)43)53(65)34-22-20-28-36-24-38(58-56(68)26-13-5-2-6-14-26)42-44(48(36)60-46(28)40(34)54(33)66)52(64)32-18-10-8-16-30(32)50(42)62/h1-24,59-60H,(H,57,67)(H,58,68)
InChIKeyBZRDLUQFYZMOQM-UHFFFAOYSA-N
XLogP9.62
TPSA199.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.86
LogP ≤ 59.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-[39-[[hydroxy(phenyl)methylidene]amino]-2,8,15,24,30,37-hexaoxo-5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6,9,11,13,16,18,21,26(42),28,31,33,35,38,40,43-octadecaen-17-yl]benzenecarboximidic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[39-[[hydroxy(phenyl)methylidene]amino]-2,8,15,24,30,37-hexaoxo-5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6,9,11,13,16,18,21,26(42),28,31,33,35,38,40,43-octadecaen-17-yl]benzenecarboximidic acid?
The IUPAC name of N-[39-[[hydroxy(phenyl)methylidene]amino]-2,8,15,24,30,37-hexaoxo-5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6,9,11,13,16,18,21,26(42),28,31,33,35,38,40,43-octadecaen-17-yl]benzenecarboximidic acid (CID 136728691) is N-[39-[[hydroxy(phenyl)methylidene]amino]-2,8,15,24,30,37-hexaoxo-5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6,9,11,13,16,18,21,26(42),28,31,33,35,38,40,43-octadecaen-17-yl]benzenecarboximidic acid.
What is the SMILES notation for N-[39-[[hydroxy(phenyl)methylidene]amino]-2,8,15,24,30,37-hexaoxo-5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6,9,11,13,16,18,21,26(42),28,31,33,35,38,40,43-octadecaen-17-yl]benzenecarboximidic acid?
The canonical SMILES for N-[39-[[hydroxy(phenyl)methylidene]amino]-2,8,15,24,30,37-hexaoxo-5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6,9,11,13,16,18,21,26(42),28,31,33,35,38,40,43-octadecaen-17-yl]benzenecarboximidic acid is O=c1c2ccccc2c(=O)c2c1c(/N=C(\O)c1ccccc1)cc1c3ccc4c(=O)c5c(ccc6c7cc(/N=C(\O)c8ccccc8)c8c(=O)c9ccccc9c(=O)c8c7[nH]c65)c(=O)c4c3[nH]c12.
What is the InChIKey of N-[39-[[hydroxy(phenyl)methylidene]amino]-2,8,15,24,30,37-hexaoxo-5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6,9,11,13,16,18,21,26(42),28,31,33,35,38,40,43-octadecaen-17-yl]benzenecarboximidic acid?
The InChIKey is BZRDLUQFYZMOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H28N4O8/c61-49-29-15-7-9-17-31(29)51(63)43-41(49)37(57-55(67)25-11-3-1-4-12-25)23-35-27-19-21-33-39(45(27)59-47(35)43)53(65)34-22-20-28-36-24-38(58-56(68)26-13-5-2-6-14-26)42-44(48(36)60-46(28)40(34)54(33)66)52(64)32-18-10-8-16-30(32)50(42)62/h1-24,59-60H,(H,57,67)(H,58,68).
What are the key properties of N-[39-[[hydroxy(phenyl)methylidene]amino]-2,8,15,24,30,37-hexaoxo-5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6,9,11,13,16,18,21,26(42),28,31,33,35,38,40,43-octadecaen-17-yl]benzenecarboximidic acid?
N-[39-[[hydroxy(phenyl)methylidene]amino]-2,8,15,24,30,37-hexaoxo-5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6,9,11,13,16,18,21,26(42),28,31,33,35,38,40,43-octadecaen-17-yl]benzenecarboximidic acid has a molecular weight of 884.86 g/mol, XLogP of 9.62, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[39-[[hydroxy(phenyl)methylidene]amino]-2,8,15,24,30,37-hexaoxo-5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6,9,11,13,16,18,21,26(42),28,31,33,35,38,40,43-octadecaen-17-yl]benzenecarboximidic acid is sourced from PubChem (CID 136728691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).