2-[1-[2,6-bis(4-methylphenyl)pyran-4-ylidene]prop-2-enyl]-4-[1-[2,6-bis(4-methylphenyl)pyrylium-4-yl]propylidene]-3-oxocyclobuten-1-olate;4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-2-[[2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)pyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate;4-[[1-(2-carboxyethyl)-3-hydroxypyridin-1-ium-4-yl]methylidene]-2-[(1E)-1-[2-(2-chlorophenyl)-6-phenylpyran-4-ylidene]ethyl]-3-oxocyclobuten-1-olate;4-[(2,6-diphenylpyrylium-4-yl)methylidene]-2-[(Z)-[2-(2-methylphenyl)-6-phenylpyran-4-ylidene]-phenylmethyl]-3-oxocyclobuten-1-olate;(4E)-2-[(1Z)-1-[2-(4-methylphenyl)-6-phenylpyran-4-ylidene]ethyl]-4-[1-[2-(4-methylphenyl)-6-phenylpyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate

C212H165ClFNO24 — CID 162246843

IUPAC2-[1-[2,6-bis(4-methylphenyl)pyran-4-ylidene]prop-2-enyl]-4-[1-[2,6-bis(4-methylphenyl)pyrylium-4-yl]propylidene]-3-oxocyclobuten-1-olate;4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-2-[[2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)pyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate;4-[[1-(2-carboxyethyl)-3-hydroxypyridin-1-ium-4-yl]methylidene]-2-[(1E)-1-[2-(2-chlorophenyl)-6-phenylpyran-4-ylidene]ethyl]-3-oxocyclobuten-1-olate;4-[(2,6-diphenylpyrylium-4-yl)methylidene]-2-[(Z)-[2-(2-methylphenyl)-6-phenylpyran-4-ylidene]-phenylmethyl]-3-oxocyclobuten-1-olate;(4E)-2-[(1Z)-1-[2-(4-methylphenyl)-6-phenylpyran-4-ylidene]ethyl]-4-[1-[2-(4-methylphenyl)-6-phenylpyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate
SMILESC/C(C1=C([O-])/C(=C(/C)c2cc(-c3ccccc3)[o+]c(-c3ccc(C)cc3)c2)C1=O)=C1\C=C(c2ccccc2)OC(c2ccc(C)cc2)=C1.C/C(C1=C([O-])C(=Cc2cc[n+](CCC(=O)O)cc2O)C1=O)=C1/C=C(c2ccccc2)OC(c2ccccc2Cl)=C1.C=CC(=C1C=C(c2ccc(C)cc2)OC(c2ccc(C)cc2)=C1)C1=C([O-])C(=C(CC)c2cc(-c3ccc(C)cc3)[o+]c(-c3ccc(C)cc3)c2)C1=O.COc1cc(OC)cc(C2=CC(=CC3=C([O-])C(=C(C)c4cc(-c5ccccc5)[o+]c(C(C)(C)C)c4)C3=O)C=C(c3ccc(F)cc3)O2)c1.Cc1ccccc1C1=C/C(=C(\C2=C([O-])C(=Cc3cc(-c4ccccc4)[o+]c(-c4ccccc4)c3)C2=O)c2ccccc2)C=C(c2ccccc2)O1
InChIInChI=1S/C48H40O4.C47H32O4.C44H34O4.C41H35FO6.C32H24ClNO6/c1-7-39(37-25-41(33-17-9-29(3)10-18-33)51-42(26-37)34-19-11-30(4)12-20-34)45-47(49)46(48(45)50)40(8-2)38-27-43(35-21-13-31(5)14-22-35)52-44(28-38)36-23-15-32(6)16-24-36;1-31-16-14-15-25-38(31)43-30-37(29-42(51-43)35-21-10-4-11-22-35)44(36-23-12-5-13-24-36)45-46(48)39(47(45)49)26-32-27-40(33-17-6-2-7-18-33)50-41(28-32)34-19-8-3-9-20-34;1-27-15-19-33(20-16-27)39-25-35(23-37(47-39)31-11-7-5-8-12-31)29(3)41-43(45)42(44(41)46)30(4)36-24-38(32-13-9-6-10-14-32)48-40(26-36)34-21-17-28(2)18-22-34;1-24(28-21-36(26-10-8-7-9-11-26)48-37(22-28)41(2,3)4)38-39(43)33(40(38)44)16-25-17-34(27-12-14-30(42)15-13-27)47-35(18-25)29-19-31(45-5)23-32(20-29)46-6;1-19(30-31(38)24(32(30)39)15-21-11-13-34(18-26(21)35)14-12-29(36)37)22-16-27(20-7-3-2-4-8-20)40-28(17-22)23-9-5-6-10-25(23)33/h7,9-28H,1,8H2,2-6H3;2-30H,1H3;5-26H,1-4H3;7-23H,1-6H3;2-11,13,15-18H,12,14H2,1H3,(H2-,35,36,37,38,39)/b;;;;22-19+
InChIKeyZXLITFDBYJFUOG-CDPFHWNDSA-N
MW3165.09 g/mol
LogP44.85
Rot. Bonds35

About 2-[1-[2,6-bis(4-methylphenyl)pyran-4-ylidene]prop-2-enyl]-4-[1-[2,6-bis(4-methylphenyl)pyrylium-4-yl]propylidene]-3-oxocyclobuten-1-olate;4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-2-[[2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)pyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate;4-[[1-(2-carboxyethyl)-3-hydroxypyridin-1-ium-4-yl]methylidene]-2-[(1E)-1-[2-(2-chlorophenyl)-6-phenylpyran-4-ylidene]ethyl]-3-oxocyclobuten-1-olate;4-[(2,6-diphenylpyrylium-4-yl)methylidene]-2-[(Z)-[2-(2-methylphenyl)-6-phenylpyran-4-ylidene]-phenylmethyl]-3-oxocyclobuten-1-olate;(4E)-2-[(1Z)-1-[2-(4-methylphenyl)-6-phenylpyran-4-ylidene]ethyl]-4-[1-[2-(4-methylphenyl)-6-phenylpyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate

2-[1-[2,6-bis(4-methylphenyl)pyran-4-ylidene]prop-2-enyl]-4-[1-[2,6-bis(4-methylphenyl)pyrylium-4-yl]propylidene]-3-oxocyclobuten-1-olate;4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-2-[[2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)pyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate;4-[[1-(2-carboxyethyl)-3-hydroxypyridin-1-ium-4-yl]methylidene]-2-[(1E)-1-[2-(2-chlorophenyl)-6-phenylpyran-4-ylidene]ethyl]-3-oxocyclobuten-1-olate;4-[(2,6-diphenylpyrylium-4-yl)methylidene]-2-[(Z)-[2-(2-methylphenyl)-6-phenylpyran-4-ylidene]-phenylmethyl]-3-oxocyclobuten-1-olate;(4E)-2-[(1Z)-1-[2-(4-methylphenyl)-6-phenylpyran-4-ylidene]ethyl]-4-[1-[2-(4-methylphenyl)-6-phenylpyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate (PubChem CID 162246843) has the molecular formula C212H165ClFNO24 and a molecular weight of 3165.09 g/mol. Its IUPAC name is 2-[1-[2,6-bis(4-methylphenyl)pyran-4-ylidene]prop-2-enyl]-4-[1-[2,6-bis(4-methylphenyl)pyrylium-4-yl]propylidene]-3-oxocyclobuten-1-olate;4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-2-[[2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)pyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate;4-[[1-(2-carboxyethyl)-3-hydroxypyridin-1-ium-4-yl]methylidene]-2-[(1E)-1-[2-(2-chlorophenyl)-6-phenylpyran-4-ylidene]ethyl]-3-oxocyclobuten-1-olate;4-[(2,6-diphenylpyrylium-4-yl)methylidene]-2-[(Z)-[2-(2-methylphenyl)-6-phenylpyran-4-ylidene]-phenylmethyl]-3-oxocyclobuten-1-olate;(4E)-2-[(1Z)-1-[2-(4-methylphenyl)-6-phenylpyran-4-ylidene]ethyl]-4-[1-[2-(4-methylphenyl)-6-phenylpyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name2-[1-[2,6-bis(4-methylphenyl)pyran-4-ylidene]prop-2-enyl]-4-[1-[2,6-bis(4-methylphenyl)pyrylium-4-yl]propylidene]-3-oxocyclobuten-1-olate;4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-2-[[2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)pyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate;4-[[1-(2-carboxyethyl)-3-hydroxypyridin-1-ium-4-yl]methylidene]-2-[(1E)-1-[2-(2-chlorophenyl)-6-phenylpyran-4-ylidene]ethyl]-3-oxocyclobuten-1-olate;4-[(2,6-diphenylpyrylium-4-yl)methylidene]-2-[(Z)-[2-(2-methylphenyl)-6-phenylpyran-4-ylidene]-phenylmethyl]-3-oxocyclobuten-1-olate;(4E)-2-[(1Z)-1-[2-(4-methylphenyl)-6-phenylpyran-4-ylidene]ethyl]-4-[1-[2-(4-methylphenyl)-6-phenylpyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate
PubChem CID162246843
Molecular FormulaC212H165ClFNO24
Molecular Weight3165.09 g/mol
Exact Mass3162.14
IUPAC Name2-[1-[2,6-bis(4-methylphenyl)pyran-4-ylidene]prop-2-enyl]-4-[1-[2,6-bis(4-methylphenyl)pyrylium-4-yl]propylidene]-3-oxocyclobuten-1-olate;4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-2-[[2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)pyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate;4-[[1-(2-carboxyethyl)-3-hydroxypyridin-1-ium-4-yl]methylidene]-2-[(1E)-1-[2-(2-chlorophenyl)-6-phenylpyran-4-ylidene]ethyl]-3-oxocyclobuten-1-olate;4-[(2,6-diphenylpyrylium-4-yl)methylidene]-2-[(Z)-[2-(2-methylphenyl)-6-phenylpyran-4-ylidene]-phenylmethyl]-3-oxocyclobuten-1-olate;(4E)-2-[(1Z)-1-[2-(4-methylphenyl)-6-phenylpyran-4-ylidene]ethyl]-4-[1-[2-(4-methylphenyl)-6-phenylpyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate
SMILESC/C(C1=C([O-])/C(=C(/C)c2cc(-c3ccccc3)[o+]c(-c3ccc(C)cc3)c2)C1=O)=C1\C=C(c2ccccc2)OC(c2ccc(C)cc2)=C1.C/C(C1=C([O-])C(=Cc2cc[n+](CCC(=O)O)cc2O)C1=O)=C1/C=C(c2ccccc2)OC(c2ccccc2Cl)=C1.C=CC(=C1C=C(c2ccc(C)cc2)OC(c2ccc(C)cc2)=C1)C1=C([O-])C(=C(CC)c2cc(-c3ccc(C)cc3)[o+]c(-c3ccc(C)cc3)c2)C1=O.COc1cc(OC)cc(C2=CC(=CC3=C([O-])C(=C(C)c4cc(-c5ccccc5)[o+]c(C(C)(C)C)c4)C3=O)C=C(c3ccc(F)cc3)O2)c1.Cc1ccccc1C1=C/C(=C(\C2=C([O-])C(=Cc3cc(-c4ccccc4)[o+]c(-c4ccccc4)c3)C2=O)c2ccccc2)C=C(c2ccccc2)O1
InChIInChI=1S/C48H40O4.C47H32O4.C44H34O4.C41H35FO6.C32H24ClNO6/c1-7-39(37-25-41(33-17-9-29(3)10-18-33)51-42(26-37)34-19-11-30(4)12-20-34)45-47(49)46(48(45)50)40(8-2)38-27-43(35-21-13-31(5)14-22-35)52-44(28-38)36-23-15-32(6)16-24-36;1-31-16-14-15-25-38(31)43-30-37(29-42(51-43)35-21-10-4-11-22-35)44(36-23-12-5-13-24-36)45-46(48)39(47(45)49)26-32-27-40(33-17-6-2-7-18-33)50-41(28-32)34-19-8-3-9-20-34;1-27-15-19-33(20-16-27)39-25-35(23-37(47-39)31-11-7-5-8-12-31)29(3)41-43(45)42(44(41)46)30(4)36-24-38(32-13-9-6-10-14-32)48-40(26-36)34-21-17-28(2)18-22-34;1-24(28-21-36(26-10-8-7-9-11-26)48-37(22-28)41(2,3)4)38-39(43)33(40(38)44)16-25-17-34(27-12-14-30(42)15-13-27)47-35(18-25)29-19-31(45-5)23-32(20-29)46-6;1-19(30-31(38)24(32(30)39)15-21-11-13-34(18-26(21)35)14-12-29(36)37)22-16-27(20-7-3-2-4-8-20)40-28(17-22)23-9-5-6-10-25(23)33/h7,9-28H,1,8H2,2-6H3;2-30H,1H3;5-26H,1-4H3;7-23H,1-6H3;2-11,13,15-18H,12,14H2,1H3,(H2-,35,36,37,38,39)/b;;;;22-19+
InChIKeyZXLITFDBYJFUOG-CDPFHWNDSA-N
XLogP44.85
TPSA371.87 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds35
Heavy Atoms239
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003165.09
LogP ≤ 544.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[1-[2,6-bis(4-methylphenyl)pyran-4-ylidene]prop-2-enyl]-4-[1-[2,6-bis(4-methylphenyl)pyrylium-4-yl]propylidene]-3-oxocyclobuten-1-olate;4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-2-[[2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)pyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate;4-[[1-(2-carboxyethyl)-3-hydroxypyridin-1-ium-4-yl]methylidene]-2-[(1E)-1-[2-(2-chlorophenyl)-6-phenylpyran-4-ylidene]ethyl]-3-oxocyclobuten-1-olate;4-[(2,6-diphenylpyrylium-4-yl)methylidene]-2-[(Z)-[2-(2-methylphenyl)-6-phenylpyran-4-ylidene]-phenylmethyl]-3-oxocyclobuten-1-olate;(4E)-2-[(1Z)-1-[2-(4-methylphenyl)-6-phenylpyran-4-ylidene]ethyl]-4-[1-[2-(4-methylphenyl)-6-phenylpyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate with MolForge

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

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-bis(4-methylphenyl)pyran-4-ylidene]prop-2-enyl]-4-[1-[2,6-bis(4-methylphenyl)pyrylium-4-yl]propylidene]-3-oxocyclobuten-1-olate;4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-2-[[2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)pyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate;4-[[1-(2-carboxyethyl)-3-hydroxypyridin-1-ium-4-yl]methylidene]-2-[(1E)-1-[2-(2-chlorophenyl)-6-phenylpyran-4-ylidene]ethyl]-3-oxocyclobuten-1-olate;4-[(2,6-diphenylpyrylium-4-yl)methylidene]-2-[(Z)-[2-(2-methylphenyl)-6-phenylpyran-4-ylidene]-phenylmethyl]-3-oxocyclobuten-1-olate;(4E)-2-[(1Z)-1-[2-(4-methylphenyl)-6-phenylpyran-4-ylidene]ethyl]-4-[1-[2-(4-methylphenyl)-6-phenylpyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of 2-[1-[2,6-bis(4-methylphenyl)pyran-4-ylidene]prop-2-enyl]-4-[1-[2,6-bis(4-methylphenyl)pyrylium-4-yl]propylidene]-3-oxocyclobuten-1-olate;4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-2-[[2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)pyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate;4-[[1-(2-carboxyethyl)-3-hydroxypyridin-1-ium-4-yl]methylidene]-2-[(1E)-1-[2-(2-chlorophenyl)-6-phenylpyran-4-ylidene]ethyl]-3-oxocyclobuten-1-olate;4-[(2,6-diphenylpyrylium-4-yl)methylidene]-2-[(Z)-[2-(2-methylphenyl)-6-phenylpyran-4-ylidene]-phenylmethyl]-3-oxocyclobuten-1-olate;(4E)-2-[(1Z)-1-[2-(4-methylphenyl)-6-phenylpyran-4-ylidene]ethyl]-4-[1-[2-(4-methylphenyl)-6-phenylpyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate (CID 162246843) is 2-[1-[2,6-bis(4-methylphenyl)pyran-4-ylidene]prop-2-enyl]-4-[1-[2,6-bis(4-methylphenyl)pyrylium-4-yl]propylidene]-3-oxocyclobuten-1-olate;4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-2-[[2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)pyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate;4-[[1-(2-carboxyethyl)-3-hydroxypyridin-1-ium-4-yl]methylidene]-2-[(1E)-1-[2-(2-chlorophenyl)-6-phenylpyran-4-ylidene]ethyl]-3-oxocyclobuten-1-olate;4-[(2,6-diphenylpyrylium-4-yl)methylidene]-2-[(Z)-[2-(2-methylphenyl)-6-phenylpyran-4-ylidene]-phenylmethyl]-3-oxocyclobuten-1-olate;(4E)-2-[(1Z)-1-[2-(4-methylphenyl)-6-phenylpyran-4-ylidene]ethyl]-4-[1-[2-(4-methylphenyl)-6-phenylpyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 2-[1-[2,6-bis(4-methylphenyl)pyran-4-ylidene]prop-2-enyl]-4-[1-[2,6-bis(4-methylphenyl)pyrylium-4-yl]propylidene]-3-oxocyclobuten-1-olate;4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-2-[[2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)pyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate;4-[[1-(2-carboxyethyl)-3-hydroxypyridin-1-ium-4-yl]methylidene]-2-[(1E)-1-[2-(2-chlorophenyl)-6-phenylpyran-4-ylidene]ethyl]-3-oxocyclobuten-1-olate;4-[(2,6-diphenylpyrylium-4-yl)methylidene]-2-[(Z)-[2-(2-methylphenyl)-6-phenylpyran-4-ylidene]-phenylmethyl]-3-oxocyclobuten-1-olate;(4E)-2-[(1Z)-1-[2-(4-methylphenyl)-6-phenylpyran-4-ylidene]ethyl]-4-[1-[2-(4-methylphenyl)-6-phenylpyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for 2-[1-[2,6-bis(4-methylphenyl)pyran-4-ylidene]prop-2-enyl]-4-[1-[2,6-bis(4-methylphenyl)pyrylium-4-yl]propylidene]-3-oxocyclobuten-1-olate;4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-2-[[2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)pyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate;4-[[1-(2-carboxyethyl)-3-hydroxypyridin-1-ium-4-yl]methylidene]-2-[(1E)-1-[2-(2-chlorophenyl)-6-phenylpyran-4-ylidene]ethyl]-3-oxocyclobuten-1-olate;4-[(2,6-diphenylpyrylium-4-yl)methylidene]-2-[(Z)-[2-(2-methylphenyl)-6-phenylpyran-4-ylidene]-phenylmethyl]-3-oxocyclobuten-1-olate;(4E)-2-[(1Z)-1-[2-(4-methylphenyl)-6-phenylpyran-4-ylidene]ethyl]-4-[1-[2-(4-methylphenyl)-6-phenylpyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate is C/C(C1=C([O-])/C(=C(/C)c2cc(-c3ccccc3)[o+]c(-c3ccc(C)cc3)c2)C1=O)=C1\C=C(c2ccccc2)OC(c2ccc(C)cc2)=C1.C/C(C1=C([O-])C(=Cc2cc[n+](CCC(=O)O)cc2O)C1=O)=C1/C=C(c2ccccc2)OC(c2ccccc2Cl)=C1.C=CC(=C1C=C(c2ccc(C)cc2)OC(c2ccc(C)cc2)=C1)C1=C([O-])C(=C(CC)c2cc(-c3ccc(C)cc3)[o+]c(-c3ccc(C)cc3)c2)C1=O.COc1cc(OC)cc(C2=CC(=CC3=C([O-])C(=C(C)c4cc(-c5ccccc5)[o+]c(C(C)(C)C)c4)C3=O)C=C(c3ccc(F)cc3)O2)c1.Cc1ccccc1C1=C/C(=C(\C2=C([O-])C(=Cc3cc(-c4ccccc4)[o+]c(-c4ccccc4)c3)C2=O)c2ccccc2)C=C(c2ccccc2)O1.
What is the InChIKey of 2-[1-[2,6-bis(4-methylphenyl)pyran-4-ylidene]prop-2-enyl]-4-[1-[2,6-bis(4-methylphenyl)pyrylium-4-yl]propylidene]-3-oxocyclobuten-1-olate;4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-2-[[2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)pyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate;4-[[1-(2-carboxyethyl)-3-hydroxypyridin-1-ium-4-yl]methylidene]-2-[(1E)-1-[2-(2-chlorophenyl)-6-phenylpyran-4-ylidene]ethyl]-3-oxocyclobuten-1-olate;4-[(2,6-diphenylpyrylium-4-yl)methylidene]-2-[(Z)-[2-(2-methylphenyl)-6-phenylpyran-4-ylidene]-phenylmethyl]-3-oxocyclobuten-1-olate;(4E)-2-[(1Z)-1-[2-(4-methylphenyl)-6-phenylpyran-4-ylidene]ethyl]-4-[1-[2-(4-methylphenyl)-6-phenylpyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate?
The InChIKey is ZXLITFDBYJFUOG-CDPFHWNDSA-N. The full InChI is InChI=1S/C48H40O4.C47H32O4.C44H34O4.C41H35FO6.C32H24ClNO6/c1-7-39(37-25-41(33-17-9-29(3)10-18-33)51-42(26-37)34-19-11-30(4)12-20-34)45-47(49)46(48(45)50)40(8-2)38-27-43(35-21-13-31(5)14-22-35)52-44(28-38)36-23-15-32(6)16-24-36;1-31-16-14-15-25-38(31)43-30-37(29-42(51-43)35-21-10-4-11-22-35)44(36-23-12-5-13-24-36)45-46(48)39(47(45)49)26-32-27-40(33-17-6-2-7-18-33)50-41(28-32)34-19-8-3-9-20-34;1-27-15-19-33(20-16-27)39-25-35(23-37(47-39)31-11-7-5-8-12-31)29(3)41-43(45)42(44(41)46)30(4)36-24-38(32-13-9-6-10-14-32)48-40(26-36)34-21-17-28(2)18-22-34;1-24(28-21-36(26-10-8-7-9-11-26)48-37(22-28)41(2,3)4)38-39(43)33(40(38)44)16-25-17-34(27-12-14-30(42)15-13-27)47-35(18-25)29-19-31(45-5)23-32(20-29)46-6;1-19(30-31(38)24(32(30)39)15-21-11-13-34(18-26(21)35)14-12-29(36)37)22-16-27(20-7-3-2-4-8-20)40-28(17-22)23-9-5-6-10-25(23)33/h7,9-28H,1,8H2,2-6H3;2-30H,1H3;5-26H,1-4H3;7-23H,1-6H3;2-11,13,15-18H,12,14H2,1H3,(H2-,35,36,37,38,39)/b;;;;22-19+.
What are the key properties of 2-[1-[2,6-bis(4-methylphenyl)pyran-4-ylidene]prop-2-enyl]-4-[1-[2,6-bis(4-methylphenyl)pyrylium-4-yl]propylidene]-3-oxocyclobuten-1-olate;4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-2-[[2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)pyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate;4-[[1-(2-carboxyethyl)-3-hydroxypyridin-1-ium-4-yl]methylidene]-2-[(1E)-1-[2-(2-chlorophenyl)-6-phenylpyran-4-ylidene]ethyl]-3-oxocyclobuten-1-olate;4-[(2,6-diphenylpyrylium-4-yl)methylidene]-2-[(Z)-[2-(2-methylphenyl)-6-phenylpyran-4-ylidene]-phenylmethyl]-3-oxocyclobuten-1-olate;(4E)-2-[(1Z)-1-[2-(4-methylphenyl)-6-phenylpyran-4-ylidene]ethyl]-4-[1-[2-(4-methylphenyl)-6-phenylpyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate?
2-[1-[2,6-bis(4-methylphenyl)pyran-4-ylidene]prop-2-enyl]-4-[1-[2,6-bis(4-methylphenyl)pyrylium-4-yl]propylidene]-3-oxocyclobuten-1-olate;4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-2-[[2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)pyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate;4-[[1-(2-carboxyethyl)-3-hydroxypyridin-1-ium-4-yl]methylidene]-2-[(1E)-1-[2-(2-chlorophenyl)-6-phenylpyran-4-ylidene]ethyl]-3-oxocyclobuten-1-olate;4-[(2,6-diphenylpyrylium-4-yl)methylidene]-2-[(Z)-[2-(2-methylphenyl)-6-phenylpyran-4-ylidene]-phenylmethyl]-3-oxocyclobuten-1-olate;(4E)-2-[(1Z)-1-[2-(4-methylphenyl)-6-phenylpyran-4-ylidene]ethyl]-4-[1-[2-(4-methylphenyl)-6-phenylpyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate has a molecular weight of 3165.09 g/mol, XLogP of 44.85, 35 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,6-bis(4-methylphenyl)pyran-4-ylidene]prop-2-enyl]-4-[1-[2,6-bis(4-methylphenyl)pyrylium-4-yl]propylidene]-3-oxocyclobuten-1-olate;4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-2-[[2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)pyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate;4-[[1-(2-carboxyethyl)-3-hydroxypyridin-1-ium-4-yl]methylidene]-2-[(1E)-1-[2-(2-chlorophenyl)-6-phenylpyran-4-ylidene]ethyl]-3-oxocyclobuten-1-olate;4-[(2,6-diphenylpyrylium-4-yl)methylidene]-2-[(Z)-[2-(2-methylphenyl)-6-phenylpyran-4-ylidene]-phenylmethyl]-3-oxocyclobuten-1-olate;(4E)-2-[(1Z)-1-[2-(4-methylphenyl)-6-phenylpyran-4-ylidene]ethyl]-4-[1-[2-(4-methylphenyl)-6-phenylpyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 162246843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).