2-[(1E,3E)-5-[12-[(2E,4E)-5-(4,4-dimethyl-2-oxido-6-oxocyclohexen-1-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]-5,5-dimethyl-3-oxocyclohexen-1-olate;2-[4-[1-(2-hydroxy-5-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-4-phenylphenol

C72H64N2O14 — CID 123923964

IUPAC2-[(1E,3E)-5-[12-[(2E,4E)-5-(4,4-dimethyl-2-oxido-6-oxocyclohexen-1-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]-5,5-dimethyl-3-oxocyclohexen-1-olate;2-[4-[1-(2-hydroxy-5-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-4-phenylphenol
SMILESCC1(C)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)(C)CC3=O)C(=O)O4)OC2=O)=C([O-])C1.Oc1ccc(-c2ccccc2)cc1-[n+]1ccc(-c2cc[n+](-c3cc(-c4ccccc4)ccc3O)cc2)cc1
InChIInChI=1S/C38H40O12.C34H24N2O2/c1-35(2)19-27(39)23(28(40)20-35)11-7-5-9-13-25-31(43)47-37(48-32(25)44)15-17-38(18-16-37)49-33(45)26(34(46)50-38)14-10-6-8-12-24-29(41)21-36(3,4)22-30(24)42;37-33-13-11-29(25-7-3-1-4-8-25)23-31(33)35-19-15-27(16-20-35)28-17-21-36(22-18-28)32-24-30(12-14-34(32)38)26-9-5-2-6-10-26/h5-14,39,41H,15-22H2,1-4H3;1-24H/b9-5+,10-6+,11-7+,12-8+,25-13-,26-14-;
InChIKeyMPDFQRWAIYVEMH-LXWROUMPSA-N
MW1181.30 g/mol
LogP9.89
Rot. Bonds11

About 2-[(1E,3E)-5-[12-[(2E,4E)-5-(4,4-dimethyl-2-oxido-6-oxocyclohexen-1-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]-5,5-dimethyl-3-oxocyclohexen-1-olate;2-[4-[1-(2-hydroxy-5-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-4-phenylphenol

2-[(1E,3E)-5-[12-[(2E,4E)-5-(4,4-dimethyl-2-oxido-6-oxocyclohexen-1-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]-5,5-dimethyl-3-oxocyclohexen-1-olate;2-[4-[1-(2-hydroxy-5-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-4-phenylphenol (PubChem CID 123923964) has the molecular formula C72H64N2O14 and a molecular weight of 1181.30 g/mol. Its IUPAC name is 2-[(1E,3E)-5-[12-[(2E,4E)-5-(4,4-dimethyl-2-oxido-6-oxocyclohexen-1-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]-5,5-dimethyl-3-oxocyclohexen-1-olate;2-[4-[1-(2-hydroxy-5-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-4-phenylphenol.

Molecular Properties

Compound Name2-[(1E,3E)-5-[12-[(2E,4E)-5-(4,4-dimethyl-2-oxido-6-oxocyclohexen-1-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]-5,5-dimethyl-3-oxocyclohexen-1-olate;2-[4-[1-(2-hydroxy-5-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-4-phenylphenol
PubChem CID123923964
Molecular FormulaC72H64N2O14
Molecular Weight1181.30 g/mol
Exact Mass1180.44
IUPAC Name2-[(1E,3E)-5-[12-[(2E,4E)-5-(4,4-dimethyl-2-oxido-6-oxocyclohexen-1-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]-5,5-dimethyl-3-oxocyclohexen-1-olate;2-[4-[1-(2-hydroxy-5-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-4-phenylphenol
SMILESCC1(C)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)(C)CC3=O)C(=O)O4)OC2=O)=C([O-])C1.Oc1ccc(-c2ccccc2)cc1-[n+]1ccc(-c2cc[n+](-c3cc(-c4ccccc4)ccc3O)cc2)cc1
InChIInChI=1S/C38H40O12.C34H24N2O2/c1-35(2)19-27(39)23(28(40)20-35)11-7-5-9-13-25-31(43)47-37(48-32(25)44)15-17-38(18-16-37)49-33(45)26(34(46)50-38)14-10-6-8-12-24-29(41)21-36(3,4)22-30(24)42;37-33-13-11-29(25-7-3-1-4-8-25)23-31(33)35-19-15-27(16-20-35)28-17-21-36(22-18-28)32-24-30(12-14-34(32)38)26-9-5-2-6-10-26/h5-14,39,41H,15-22H2,1-4H3;1-24H/b9-5+,10-6+,11-7+,12-8+,25-13-,26-14-;
InChIKeyMPDFQRWAIYVEMH-LXWROUMPSA-N
XLogP9.89
TPSA233.68 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.30
LogP ≤ 59.89
H-Bond Donors ≤ 52
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 2-[(1E,3E)-5-[12-[(2E,4E)-5-(4,4-dimethyl-2-oxido-6-oxocyclohexen-1-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]-5,5-dimethyl-3-oxocyclohexen-1-olate;2-[4-[1-(2-hydroxy-5-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-4-phenylphenol 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 2-[(1E,3E)-5-[12-[(2E,4E)-5-(4,4-dimethyl-2-oxido-6-oxocyclohexen-1-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]-5,5-dimethyl-3-oxocyclohexen-1-olate;2-[4-[1-(2-hydroxy-5-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-4-phenylphenol?
The IUPAC name of 2-[(1E,3E)-5-[12-[(2E,4E)-5-(4,4-dimethyl-2-oxido-6-oxocyclohexen-1-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]-5,5-dimethyl-3-oxocyclohexen-1-olate;2-[4-[1-(2-hydroxy-5-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-4-phenylphenol (CID 123923964) is 2-[(1E,3E)-5-[12-[(2E,4E)-5-(4,4-dimethyl-2-oxido-6-oxocyclohexen-1-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]-5,5-dimethyl-3-oxocyclohexen-1-olate;2-[4-[1-(2-hydroxy-5-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-4-phenylphenol.
What is the SMILES notation for 2-[(1E,3E)-5-[12-[(2E,4E)-5-(4,4-dimethyl-2-oxido-6-oxocyclohexen-1-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]-5,5-dimethyl-3-oxocyclohexen-1-olate;2-[4-[1-(2-hydroxy-5-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-4-phenylphenol?
The canonical SMILES for 2-[(1E,3E)-5-[12-[(2E,4E)-5-(4,4-dimethyl-2-oxido-6-oxocyclohexen-1-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]-5,5-dimethyl-3-oxocyclohexen-1-olate;2-[4-[1-(2-hydroxy-5-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-4-phenylphenol is CC1(C)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)(C)CC3=O)C(=O)O4)OC2=O)=C([O-])C1.Oc1ccc(-c2ccccc2)cc1-[n+]1ccc(-c2cc[n+](-c3cc(-c4ccccc4)ccc3O)cc2)cc1.
What is the InChIKey of 2-[(1E,3E)-5-[12-[(2E,4E)-5-(4,4-dimethyl-2-oxido-6-oxocyclohexen-1-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]-5,5-dimethyl-3-oxocyclohexen-1-olate;2-[4-[1-(2-hydroxy-5-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-4-phenylphenol?
The InChIKey is MPDFQRWAIYVEMH-LXWROUMPSA-N. The full InChI is InChI=1S/C38H40O12.C34H24N2O2/c1-35(2)19-27(39)23(28(40)20-35)11-7-5-9-13-25-31(43)47-37(48-32(25)44)15-17-38(18-16-37)49-33(45)26(34(46)50-38)14-10-6-8-12-24-29(41)21-36(3,4)22-30(24)42;37-33-13-11-29(25-7-3-1-4-8-25)23-31(33)35-19-15-27(16-20-35)28-17-21-36(22-18-28)32-24-30(12-14-34(32)38)26-9-5-2-6-10-26/h5-14,39,41H,15-22H2,1-4H3;1-24H/b9-5+,10-6+,11-7+,12-8+,25-13-,26-14-;.
What are the key properties of 2-[(1E,3E)-5-[12-[(2E,4E)-5-(4,4-dimethyl-2-oxido-6-oxocyclohexen-1-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]-5,5-dimethyl-3-oxocyclohexen-1-olate;2-[4-[1-(2-hydroxy-5-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-4-phenylphenol?
2-[(1E,3E)-5-[12-[(2E,4E)-5-(4,4-dimethyl-2-oxido-6-oxocyclohexen-1-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]-5,5-dimethyl-3-oxocyclohexen-1-olate;2-[4-[1-(2-hydroxy-5-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-4-phenylphenol has a molecular weight of 1181.30 g/mol, XLogP of 9.89, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-5-[12-[(2E,4E)-5-(4,4-dimethyl-2-oxido-6-oxocyclohexen-1-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]-5,5-dimethyl-3-oxocyclohexen-1-olate;2-[4-[1-(2-hydroxy-5-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-4-phenylphenol is sourced from PubChem (CID 123923964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).