3-[5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate;4,13-dioxo-3,12-bis[5-(1,1,3,5-tetraoxo-2,6-diphenyl-1,2,6-thiadiazinan-4-ylidene)penta-1,3-dienyl]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-2,11-diolate;bis(4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol)

C156H124N8O36S2 — CID 157090239

IUPAC3-[5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate;4,13-dioxo-3,12-bis[5-(1,1,3,5-tetraoxo-2,6-diphenyl-1,2,6-thiadiazinan-4-ylidene)penta-1,3-dienyl]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-2,11-diolate;bis(4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol)
SMILESCCCC1(C)OC(=O)C(C=CC=CC=C2C(=O)OC3(CCC4(CC3)OC(=O)C(C=CC=CC=C3C(=O)OC(C)(C)OC3=O)=C([O-])O4)OC2=O)=C([O-])O1.O=C1OC2(CCC3(CC2)OC(=O)C(C=CC=CC=C2C(=O)N(c4ccccc4)S(=O)(=O)N(c4ccccc4)C2=O)=C([O-])O3)OC([O-])=C1C=CC=CC=C1C(=O)N(c2ccccc2)S(=O)(=O)N(c2ccccc2)C1=O.Oc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(O)c(-c5ccccc5)c4)cc3)cc2)cc1-c1ccccc1.Oc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(O)c(-c5ccccc5)c4)cc3)cc2)cc1-c1ccccc1
InChIInChI=1S/C52H40N4O16S2.C36H36O16.2C34H24N2O2/c57-43-39(44(58)54(36-21-9-2-10-22-36)73(65,66)53(43)35-19-7-1-8-20-35)27-15-5-17-29-41-47(61)69-51(70-48(41)62)31-33-52(34-32-51)71-49(63)42(50(64)72-52)30-18-6-16-28-40-45(59)55(37-23-11-3-12-24-37)74(67,68)56(46(40)60)38-25-13-4-14-26-38;1-5-16-34(4)47-27(39)22(28(40)48-34)13-9-7-11-15-24-31(43)51-36(52-32(24)44)19-17-35(18-20-36)49-29(41)23(30(42)50-35)14-10-6-8-12-21-25(37)45-33(2,3)46-26(21)38;2*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/h1-30,61,63H,31-34H2;6-15,39,41H,5,16-20H2,1-4H3;2*1-24H/b;8-6?,11-7?,13-9?,14-10?,24-15-;;
InChIKeySAHOILHWZXAQIA-OGAPANGTSA-N
MW2750.86 g/mol
LogP19.05
Rot. Bonds28

About 3-[5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate;4,13-dioxo-3,12-bis[5-(1,1,3,5-tetraoxo-2,6-diphenyl-1,2,6-thiadiazinan-4-ylidene)penta-1,3-dienyl]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-2,11-diolate;bis(4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol)

3-[5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate;4,13-dioxo-3,12-bis[5-(1,1,3,5-tetraoxo-2,6-diphenyl-1,2,6-thiadiazinan-4-ylidene)penta-1,3-dienyl]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-2,11-diolate;bis(4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol) (PubChem CID 157090239) has the molecular formula C156H124N8O36S2 and a molecular weight of 2750.86 g/mol. Its IUPAC name is 3-[5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate;4,13-dioxo-3,12-bis[5-(1,1,3,5-tetraoxo-2,6-diphenyl-1,2,6-thiadiazinan-4-ylidene)penta-1,3-dienyl]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-2,11-diolate;bis(4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol).

Molecular Properties

Compound Name3-[5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate;4,13-dioxo-3,12-bis[5-(1,1,3,5-tetraoxo-2,6-diphenyl-1,2,6-thiadiazinan-4-ylidene)penta-1,3-dienyl]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-2,11-diolate;bis(4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol)
PubChem CID157090239
Molecular FormulaC156H124N8O36S2
Molecular Weight2750.86 g/mol
Exact Mass2748.76
IUPAC Name3-[5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate;4,13-dioxo-3,12-bis[5-(1,1,3,5-tetraoxo-2,6-diphenyl-1,2,6-thiadiazinan-4-ylidene)penta-1,3-dienyl]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-2,11-diolate;bis(4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol)
SMILESCCCC1(C)OC(=O)C(C=CC=CC=C2C(=O)OC3(CCC4(CC3)OC(=O)C(C=CC=CC=C3C(=O)OC(C)(C)OC3=O)=C([O-])O4)OC2=O)=C([O-])O1.O=C1OC2(CCC3(CC2)OC(=O)C(C=CC=CC=C2C(=O)N(c4ccccc4)S(=O)(=O)N(c4ccccc4)C2=O)=C([O-])O3)OC([O-])=C1C=CC=CC=C1C(=O)N(c2ccccc2)S(=O)(=O)N(c2ccccc2)C1=O.Oc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(O)c(-c5ccccc5)c4)cc3)cc2)cc1-c1ccccc1.Oc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(O)c(-c5ccccc5)c4)cc3)cc2)cc1-c1ccccc1
InChIInChI=1S/C52H40N4O16S2.C36H36O16.2C34H24N2O2/c57-43-39(44(58)54(36-21-9-2-10-22-36)73(65,66)53(43)35-19-7-1-8-20-35)27-15-5-17-29-41-47(61)69-51(70-48(41)62)31-33-52(34-32-51)71-49(63)42(50(64)72-52)30-18-6-16-28-40-45(59)55(37-23-11-3-12-24-37)74(67,68)56(46(40)60)38-25-13-4-14-26-38;1-5-16-34(4)47-27(39)22(28(40)48-34)13-9-7-11-15-24-31(43)51-36(52-32(24)44)19-17-35(18-20-36)49-29(41)23(30(42)50-35)14-10-6-8-12-21-25(37)45-33(2,3)46-26(21)38;2*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/h1-30,61,63H,31-34H2;6-15,39,41H,5,16-20H2,1-4H3;2*1-24H/b;8-6?,11-7?,13-9?,14-10?,24-15-;;
InChIKeySAHOILHWZXAQIA-OGAPANGTSA-N
XLogP19.05
TPSA585.52 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds28
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002750.86
LogP ≤ 519.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

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 3-[5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate;4,13-dioxo-3,12-bis[5-(1,1,3,5-tetraoxo-2,6-diphenyl-1,2,6-thiadiazinan-4-ylidene)penta-1,3-dienyl]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-2,11-diolate;bis(4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate;4,13-dioxo-3,12-bis[5-(1,1,3,5-tetraoxo-2,6-diphenyl-1,2,6-thiadiazinan-4-ylidene)penta-1,3-dienyl]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-2,11-diolate;bis(4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol)?
The IUPAC name of 3-[5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate;4,13-dioxo-3,12-bis[5-(1,1,3,5-tetraoxo-2,6-diphenyl-1,2,6-thiadiazinan-4-ylidene)penta-1,3-dienyl]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-2,11-diolate;bis(4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol) (CID 157090239) is 3-[5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate;4,13-dioxo-3,12-bis[5-(1,1,3,5-tetraoxo-2,6-diphenyl-1,2,6-thiadiazinan-4-ylidene)penta-1,3-dienyl]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-2,11-diolate;bis(4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol).
What is the SMILES notation for 3-[5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate;4,13-dioxo-3,12-bis[5-(1,1,3,5-tetraoxo-2,6-diphenyl-1,2,6-thiadiazinan-4-ylidene)penta-1,3-dienyl]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-2,11-diolate;bis(4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol)?
The canonical SMILES for 3-[5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate;4,13-dioxo-3,12-bis[5-(1,1,3,5-tetraoxo-2,6-diphenyl-1,2,6-thiadiazinan-4-ylidene)penta-1,3-dienyl]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-2,11-diolate;bis(4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol) is CCCC1(C)OC(=O)C(C=CC=CC=C2C(=O)OC3(CCC4(CC3)OC(=O)C(C=CC=CC=C3C(=O)OC(C)(C)OC3=O)=C([O-])O4)OC2=O)=C([O-])O1.O=C1OC2(CCC3(CC2)OC(=O)C(C=CC=CC=C2C(=O)N(c4ccccc4)S(=O)(=O)N(c4ccccc4)C2=O)=C([O-])O3)OC([O-])=C1C=CC=CC=C1C(=O)N(c2ccccc2)S(=O)(=O)N(c2ccccc2)C1=O.Oc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(O)c(-c5ccccc5)c4)cc3)cc2)cc1-c1ccccc1.Oc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(O)c(-c5ccccc5)c4)cc3)cc2)cc1-c1ccccc1.
What is the InChIKey of 3-[5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate;4,13-dioxo-3,12-bis[5-(1,1,3,5-tetraoxo-2,6-diphenyl-1,2,6-thiadiazinan-4-ylidene)penta-1,3-dienyl]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-2,11-diolate;bis(4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol)?
The InChIKey is SAHOILHWZXAQIA-OGAPANGTSA-N. The full InChI is InChI=1S/C52H40N4O16S2.C36H36O16.2C34H24N2O2/c57-43-39(44(58)54(36-21-9-2-10-22-36)73(65,66)53(43)35-19-7-1-8-20-35)27-15-5-17-29-41-47(61)69-51(70-48(41)62)31-33-52(34-32-51)71-49(63)42(50(64)72-52)30-18-6-16-28-40-45(59)55(37-23-11-3-12-24-37)74(67,68)56(46(40)60)38-25-13-4-14-26-38;1-5-16-34(4)47-27(39)22(28(40)48-34)13-9-7-11-15-24-31(43)51-36(52-32(24)44)19-17-35(18-20-36)49-29(41)23(30(42)50-35)14-10-6-8-12-21-25(37)45-33(2,3)46-26(21)38;2*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/h1-30,61,63H,31-34H2;6-15,39,41H,5,16-20H2,1-4H3;2*1-24H/b;8-6?,11-7?,13-9?,14-10?,24-15-;;.
What are the key properties of 3-[5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate;4,13-dioxo-3,12-bis[5-(1,1,3,5-tetraoxo-2,6-diphenyl-1,2,6-thiadiazinan-4-ylidene)penta-1,3-dienyl]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-2,11-diolate;bis(4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol)?
3-[5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate;4,13-dioxo-3,12-bis[5-(1,1,3,5-tetraoxo-2,6-diphenyl-1,2,6-thiadiazinan-4-ylidene)penta-1,3-dienyl]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-2,11-diolate;bis(4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol) has a molecular weight of 2750.86 g/mol, XLogP of 19.05, 28 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-12-[5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate;4,13-dioxo-3,12-bis[5-(1,1,3,5-tetraoxo-2,6-diphenyl-1,2,6-thiadiazinan-4-ylidene)penta-1,3-dienyl]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-2,11-diolate;bis(4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol) is sourced from PubChem (CID 157090239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).