4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-(2-methyl-4-oxido-6-oxo-2-phenyl-1,3-dihydropyridin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-phenyl-1,3-dihydropyridin-4-olate

C80H66N4O14 — CID 123284544

IUPAC4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-(2-methyl-4-oxido-6-oxo-2-phenyl-1,3-dihydropyridin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-phenyl-1,3-dihydropyridin-4-olate
SMILESCC1(c2ccccc2)CC([O-])=C(/C=C/C=C/C=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C/C=C/C3=C([O-])CC(C)(c5ccccc5)NC3=O)C(=O)O4)OC2=O)C(=O)N1.Oc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(O)c(-c5ccccc5)c4)cc3)cc2)cc1-c1ccccc1
InChIInChI=1S/C46H42N2O12.C34H24N2O2/c1-43(29-15-7-3-8-16-29)27-35(49)31(37(51)47-43)19-11-5-13-21-33-39(53)57-45(58-40(33)54)23-25-46(26-24-45)59-41(55)34(42(56)60-46)22-14-6-12-20-32-36(50)28-44(2,48-38(32)52)30-17-9-4-10-18-30;37-33-13-11-29(23-31(33)27-7-3-1-4-8-27)35-19-15-25(16-20-35)26-17-21-36(22-18-26)30-12-14-34(38)32(24-30)28-9-5-2-6-10-28/h3-22,49-50H,23-28H2,1-2H3,(H,47,51)(H,48,52);1-24H/b13-5+,14-6+,19-11+,20-12+,33-21-,34-22-;
InChIKeyAOWWEMKBFPUTIG-SFNNOEKGSA-N
MW1307.42 g/mol
LogP9.98
Rot. Bonds13

About 4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-(2-methyl-4-oxido-6-oxo-2-phenyl-1,3-dihydropyridin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-phenyl-1,3-dihydropyridin-4-olate

4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-(2-methyl-4-oxido-6-oxo-2-phenyl-1,3-dihydropyridin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-phenyl-1,3-dihydropyridin-4-olate (PubChem CID 123284544) has the molecular formula C80H66N4O14 and a molecular weight of 1307.42 g/mol. Its IUPAC name is 4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-(2-methyl-4-oxido-6-oxo-2-phenyl-1,3-dihydropyridin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-phenyl-1,3-dihydropyridin-4-olate.

Molecular Properties

Compound Name4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-(2-methyl-4-oxido-6-oxo-2-phenyl-1,3-dihydropyridin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-phenyl-1,3-dihydropyridin-4-olate
PubChem CID123284544
Molecular FormulaC80H66N4O14
Molecular Weight1307.42 g/mol
Exact Mass1306.46
IUPAC Name4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-(2-methyl-4-oxido-6-oxo-2-phenyl-1,3-dihydropyridin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-phenyl-1,3-dihydropyridin-4-olate
SMILESCC1(c2ccccc2)CC([O-])=C(/C=C/C=C/C=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C/C=C/C3=C([O-])CC(C)(c5ccccc5)NC3=O)C(=O)O4)OC2=O)C(=O)N1.Oc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(O)c(-c5ccccc5)c4)cc3)cc2)cc1-c1ccccc1
InChIInChI=1S/C46H42N2O12.C34H24N2O2/c1-43(29-15-7-3-8-16-29)27-35(49)31(37(51)47-43)19-11-5-13-21-33-39(53)57-45(58-40(33)54)23-25-46(26-24-45)59-41(55)34(42(56)60-46)22-14-6-12-20-32-36(50)28-44(2,48-38(32)52)30-17-9-4-10-18-30;37-33-13-11-29(23-31(33)27-7-3-1-4-8-27)35-19-15-25(16-20-35)26-17-21-36(22-18-26)30-12-14-34(38)32(24-30)28-9-5-2-6-10-28/h3-22,49-50H,23-28H2,1-2H3,(H,47,51)(H,48,52);1-24H/b13-5+,14-6+,19-11+,20-12+,33-21-,34-22-;
InChIKeyAOWWEMKBFPUTIG-SFNNOEKGSA-N
XLogP9.98
TPSA257.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.42
LogP ≤ 59.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-(2-methyl-4-oxido-6-oxo-2-phenyl-1,3-dihydropyridin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-phenyl-1,3-dihydropyridin-4-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-(2-methyl-4-oxido-6-oxo-2-phenyl-1,3-dihydropyridin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-phenyl-1,3-dihydropyridin-4-olate?
The IUPAC name of 4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-(2-methyl-4-oxido-6-oxo-2-phenyl-1,3-dihydropyridin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-phenyl-1,3-dihydropyridin-4-olate (CID 123284544) is 4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-(2-methyl-4-oxido-6-oxo-2-phenyl-1,3-dihydropyridin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-phenyl-1,3-dihydropyridin-4-olate.
What is the SMILES notation for 4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-(2-methyl-4-oxido-6-oxo-2-phenyl-1,3-dihydropyridin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-phenyl-1,3-dihydropyridin-4-olate?
The canonical SMILES for 4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-(2-methyl-4-oxido-6-oxo-2-phenyl-1,3-dihydropyridin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-phenyl-1,3-dihydropyridin-4-olate is CC1(c2ccccc2)CC([O-])=C(/C=C/C=C/C=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C/C=C/C3=C([O-])CC(C)(c5ccccc5)NC3=O)C(=O)O4)OC2=O)C(=O)N1.Oc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(O)c(-c5ccccc5)c4)cc3)cc2)cc1-c1ccccc1.
What is the InChIKey of 4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-(2-methyl-4-oxido-6-oxo-2-phenyl-1,3-dihydropyridin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-phenyl-1,3-dihydropyridin-4-olate?
The InChIKey is AOWWEMKBFPUTIG-SFNNOEKGSA-N. The full InChI is InChI=1S/C46H42N2O12.C34H24N2O2/c1-43(29-15-7-3-8-16-29)27-35(49)31(37(51)47-43)19-11-5-13-21-33-39(53)57-45(58-40(33)54)23-25-46(26-24-45)59-41(55)34(42(56)60-46)22-14-6-12-20-32-36(50)28-44(2,48-38(32)52)30-17-9-4-10-18-30;37-33-13-11-29(23-31(33)27-7-3-1-4-8-27)35-19-15-25(16-20-35)26-17-21-36(22-18-26)30-12-14-34(38)32(24-30)28-9-5-2-6-10-28/h3-22,49-50H,23-28H2,1-2H3,(H,47,51)(H,48,52);1-24H/b13-5+,14-6+,19-11+,20-12+,33-21-,34-22-;.
What are the key properties of 4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-(2-methyl-4-oxido-6-oxo-2-phenyl-1,3-dihydropyridin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-phenyl-1,3-dihydropyridin-4-olate?
4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-(2-methyl-4-oxido-6-oxo-2-phenyl-1,3-dihydropyridin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-phenyl-1,3-dihydropyridin-4-olate has a molecular weight of 1307.42 g/mol, XLogP of 9.98, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-(2-methyl-4-oxido-6-oxo-2-phenyl-1,3-dihydropyridin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-phenyl-1,3-dihydropyridin-4-olate is sourced from PubChem (CID 123284544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).