4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[5-[12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-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-propyl-1,3-dioxin-4-olate

C72H64N2O18 — CID 157242751

IUPAC4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[5-[12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-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-propyl-1,3-dioxin-4-olate
SMILESCCCC1(C)OC(=O)C(C=CC=CC=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=CC=CC=CC3=C([O-])OC(C)(CCC)OC3=O)C(=O)O4)OC2=O)=C([O-])O1.Oc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(O)c(-c5ccccc5)c4)cc3)cc2)cc1-c1ccccc1
InChIInChI=1S/C38H40O16.C34H24N2O2/c1-5-17-35(3)47-27(39)23(28(40)48-35)13-9-7-11-15-25-31(43)51-37(52-32(25)44)19-21-38(22-20-37)53-33(45)26(34(46)54-38)16-12-8-10-14-24-29(41)49-36(4,18-6-2)50-30(24)42;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/h7-16,39,41H,5-6,17-22H2,1-4H3;1-24H/b11-7?,12-8?,13-9?,14-10?,25-15-,26-16-;
InChIKeyNRXIIACYTONFIK-BIULOFCSSA-N
MW1245.30 g/mol
LogP9.21
Rot. Bonds15

About 4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[5-[12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-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-propyl-1,3-dioxin-4-olate

4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[5-[12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-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-propyl-1,3-dioxin-4-olate (PubChem CID 157242751) has the molecular formula C72H64N2O18 and a molecular weight of 1245.30 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-[5-[12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-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-propyl-1,3-dioxin-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-[5-[12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-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-propyl-1,3-dioxin-4-olate
PubChem CID157242751
Molecular FormulaC72H64N2O18
Molecular Weight1245.30 g/mol
Exact Mass1244.42
IUPAC Name4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[5-[12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-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-propyl-1,3-dioxin-4-olate
SMILESCCCC1(C)OC(=O)C(C=CC=CC=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=CC=CC=CC3=C([O-])OC(C)(CCC)OC3=O)C(=O)O4)OC2=O)=C([O-])O1.Oc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(O)c(-c5ccccc5)c4)cc3)cc2)cc1-c1ccccc1
InChIInChI=1S/C38H40O16.C34H24N2O2/c1-5-17-35(3)47-27(39)23(28(40)48-35)13-9-7-11-15-25-31(43)51-37(52-32(25)44)19-21-38(22-20-37)53-33(45)26(34(46)54-38)16-12-8-10-14-24-29(41)49-36(4,18-6-2)50-30(24)42;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/h7-16,39,41H,5-6,17-22H2,1-4H3;1-24H/b11-7?,12-8?,13-9?,14-10?,25-15-,26-16-;
InChIKeyNRXIIACYTONFIK-BIULOFCSSA-N
XLogP9.21
TPSA270.60 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.30
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Analyze 4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[5-[12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-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-propyl-1,3-dioxin-4-olate with MolForge

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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-[5-[12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-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-propyl-1,3-dioxin-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-[5-[12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-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-propyl-1,3-dioxin-4-olate (CID 157242751) is 4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[5-[12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-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-propyl-1,3-dioxin-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-[5-[12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-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-propyl-1,3-dioxin-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-[5-[12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-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-propyl-1,3-dioxin-4-olate is CCCC1(C)OC(=O)C(C=CC=CC=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=CC=CC=CC3=C([O-])OC(C)(CCC)OC3=O)C(=O)O4)OC2=O)=C([O-])O1.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-[5-[12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-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-propyl-1,3-dioxin-4-olate?
The InChIKey is NRXIIACYTONFIK-BIULOFCSSA-N. The full InChI is InChI=1S/C38H40O16.C34H24N2O2/c1-5-17-35(3)47-27(39)23(28(40)48-35)13-9-7-11-15-25-31(43)51-37(52-32(25)44)19-21-38(22-20-37)53-33(45)26(34(46)54-38)16-12-8-10-14-24-29(41)49-36(4,18-6-2)50-30(24)42;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/h7-16,39,41H,5-6,17-22H2,1-4H3;1-24H/b11-7?,12-8?,13-9?,14-10?,25-15-,26-16-;.
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-[5-[12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-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-propyl-1,3-dioxin-4-olate?
4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol;2-methyl-5-[5-[12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-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-propyl-1,3-dioxin-4-olate has a molecular weight of 1245.30 g/mol, XLogP of 9.21, 15 rotatable bonds, 2 hydrogen bond donors, and 18 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-[5-[12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-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-propyl-1,3-dioxin-4-olate is sourced from PubChem (CID 157242751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).