2-(4-bromophenyl)-4-[4-[1-[3-(4-bromophenyl)-4-hydroxyphenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenol;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;2-(3-ethoxy-3-oxopropyl)-5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-2-methyl-6-oxo-1,3-dioxin-4-olate;bis(12-[(2E,4E)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-methyl-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate);ethyl 3-[5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate;methane

C219H243Br2N8O58- — CID 157243490

IUPAC2-(4-bromophenyl)-4-[4-[1-[3-(4-bromophenyl)-4-hydroxyphenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenol;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;2-(3-ethoxy-3-oxopropyl)-5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-2-methyl-6-oxo-1,3-dioxin-4-olate;bis(12-[(2E,4E)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-methyl-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate);ethyl 3-[5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate;methane
SMILESC.C/C=C/C=C/C=C1C(=O)OC2(CCC3(CC2)OC(=O)C(=CC=CC=CC2=C(O)OC(C)(CCC(=O)OCC)OC2=O)C(=O)O3)OC1=O.C/C=C/C=C/C=C1C(=O)OC2(CCC3(CC2)OC(=O)C(=CC=CC=CC2=C([O-])OC(C)(CCC(=O)OCC)OC2=O)C(=O)O3)OC1=O.CCCCN(CCCC)c1ccc(N(c2ccc(N(CCCC)CCCC)cc2)c2ccc([N+](=C3C=CC(=[N+](CCCC)CCCC)C=C3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1.CCOC(=O)CCC1(C)OC(=O)C(/C=C/C=C/C=C2C(=O)OC3(CCC4(CC3)OC(=O)C(C)=C([O-])O4)OC2=O)=C([O-])O1.CCOC(=O)CCC1(C)OC(=O)C(/C=C/C=C/C=C2C(=O)OC3(CCC4(CC3)OC(=O)C(C)=C([O-])O4)OC2=O)=C([O-])O1.Oc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(O)c(-c5ccc(Br)cc5)c4)cc3)cc2)cc1-c1ccc(Br)cc1
InChIInChI=1S/C62H92N6.C34H22Br2N2O2.2C33H34O14.2C28H30O14.CH4/c1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8;35-27-5-1-25(2-6-27)31-21-29(9-11-33(31)39)37-17-13-23(14-18-37)24-15-19-38(20-16-24)30-10-12-34(40)32(22-30)26-3-7-28(36)8-4-26;2*1-4-6-7-9-12-22-27(37)44-32(45-28(22)38)17-19-33(20-18-32)46-29(39)23(30(40)47-33)14-11-8-10-13-21-25(35)42-31(3,43-26(21)36)16-15-24(34)41-5-2;2*1-4-36-19(29)10-11-26(3)37-22(32)17(23(33)38-26)8-6-5-7-9-18-24(34)41-28(42-25(18)35)14-12-27(13-15-28)39-20(30)16(2)21(31)40-27;/h25-44H,9-24,45-52H2,1-8H3;1-22H;2*4,6-14,35H,5,15-20H2,1-3H3;2*5-9,30,32H,4,10-15H2,1-3H3;1H4/q+2;;;;;;/p-3/b;;2*6-4+,9-7+,11-8?,13-10?,22-12-,23-14-;2*7-5+,8-6+,18-9-;
InChIKeyMQECYTZQDRPCQC-SZNWWVBKSA-K
MW4075.16 g/mol
LogP32.68
Rot. Bonds69

About 2-(4-bromophenyl)-4-[4-[1-[3-(4-bromophenyl)-4-hydroxyphenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenol;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;2-(3-ethoxy-3-oxopropyl)-5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-2-methyl-6-oxo-1,3-dioxin-4-olate;bis(12-[(2E,4E)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-methyl-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate);ethyl 3-[5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate;methane

2-(4-bromophenyl)-4-[4-[1-[3-(4-bromophenyl)-4-hydroxyphenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenol;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;2-(3-ethoxy-3-oxopropyl)-5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-2-methyl-6-oxo-1,3-dioxin-4-olate;bis(12-[(2E,4E)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-methyl-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate);ethyl 3-[5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate;methane (PubChem CID 157243490) has the molecular formula C219H243Br2N8O58- and a molecular weight of 4075.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[4-[1-[3-(4-bromophenyl)-4-hydroxyphenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenol;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;2-(3-ethoxy-3-oxopropyl)-5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-2-methyl-6-oxo-1,3-dioxin-4-olate;bis(12-[(2E,4E)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-methyl-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate);ethyl 3-[5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate;methane.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[4-[1-[3-(4-bromophenyl)-4-hydroxyphenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenol;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;2-(3-ethoxy-3-oxopropyl)-5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-2-methyl-6-oxo-1,3-dioxin-4-olate;bis(12-[(2E,4E)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-methyl-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate);ethyl 3-[5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate;methane
PubChem CID157243490
Molecular FormulaC219H243Br2N8O58-
Molecular Weight4075.16 g/mol
Exact Mass4070.47
IUPAC Name2-(4-bromophenyl)-4-[4-[1-[3-(4-bromophenyl)-4-hydroxyphenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenol;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;2-(3-ethoxy-3-oxopropyl)-5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-2-methyl-6-oxo-1,3-dioxin-4-olate;bis(12-[(2E,4E)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-methyl-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate);ethyl 3-[5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate;methane
SMILESC.C/C=C/C=C/C=C1C(=O)OC2(CCC3(CC2)OC(=O)C(=CC=CC=CC2=C(O)OC(C)(CCC(=O)OCC)OC2=O)C(=O)O3)OC1=O.C/C=C/C=C/C=C1C(=O)OC2(CCC3(CC2)OC(=O)C(=CC=CC=CC2=C([O-])OC(C)(CCC(=O)OCC)OC2=O)C(=O)O3)OC1=O.CCCCN(CCCC)c1ccc(N(c2ccc(N(CCCC)CCCC)cc2)c2ccc([N+](=C3C=CC(=[N+](CCCC)CCCC)C=C3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1.CCOC(=O)CCC1(C)OC(=O)C(/C=C/C=C/C=C2C(=O)OC3(CCC4(CC3)OC(=O)C(C)=C([O-])O4)OC2=O)=C([O-])O1.CCOC(=O)CCC1(C)OC(=O)C(/C=C/C=C/C=C2C(=O)OC3(CCC4(CC3)OC(=O)C(C)=C([O-])O4)OC2=O)=C([O-])O1.Oc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(O)c(-c5ccc(Br)cc5)c4)cc3)cc2)cc1-c1ccc(Br)cc1
InChIInChI=1S/C62H92N6.C34H22Br2N2O2.2C33H34O14.2C28H30O14.CH4/c1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8;35-27-5-1-25(2-6-27)31-21-29(9-11-33(31)39)37-17-13-23(14-18-37)24-15-19-38(20-16-24)30-10-12-34(40)32(22-30)26-3-7-28(36)8-4-26;2*1-4-6-7-9-12-22-27(37)44-32(45-28(22)38)17-19-33(20-18-32)46-29(39)23(30(40)47-33)14-11-8-10-13-21-25(35)42-31(3,43-26(21)36)16-15-24(34)41-5-2;2*1-4-36-19(29)10-11-26(3)37-22(32)17(23(33)38-26)8-6-5-7-9-18-24(34)41-28(42-25(18)35)14-12-27(13-15-28)39-20(30)16(2)21(31)40-27;/h25-44H,9-24,45-52H2,1-8H3;1-22H;2*4,6-14,35H,5,15-20H2,1-3H3;2*5-9,30,32H,4,10-15H2,1-3H3;1H4/q+2;;;;;;/p-3/b;;2*6-4+,9-7+,11-8?,13-10?,22-12-,23-14-;2*7-5+,8-6+,18-9-;
InChIKeyMQECYTZQDRPCQC-SZNWWVBKSA-K
XLogP32.68
TPSA836.71 Ų
H-Bond Donors3
H-Bond Acceptors62
Rotatable Bonds69
Heavy Atoms287
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004075.16
LogP ≤ 532.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1062

Analyze 2-(4-bromophenyl)-4-[4-[1-[3-(4-bromophenyl)-4-hydroxyphenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenol;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;2-(3-ethoxy-3-oxopropyl)-5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-2-methyl-6-oxo-1,3-dioxin-4-olate;bis(12-[(2E,4E)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-methyl-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate);ethyl 3-[5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[4-[1-[3-(4-bromophenyl)-4-hydroxyphenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenol;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;2-(3-ethoxy-3-oxopropyl)-5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-2-methyl-6-oxo-1,3-dioxin-4-olate;bis(12-[(2E,4E)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-methyl-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate);ethyl 3-[5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate;methane?
The IUPAC name of 2-(4-bromophenyl)-4-[4-[1-[3-(4-bromophenyl)-4-hydroxyphenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenol;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;2-(3-ethoxy-3-oxopropyl)-5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-2-methyl-6-oxo-1,3-dioxin-4-olate;bis(12-[(2E,4E)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-methyl-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate);ethyl 3-[5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate;methane (CID 157243490) is 2-(4-bromophenyl)-4-[4-[1-[3-(4-bromophenyl)-4-hydroxyphenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenol;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;2-(3-ethoxy-3-oxopropyl)-5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-2-methyl-6-oxo-1,3-dioxin-4-olate;bis(12-[(2E,4E)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-methyl-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate);ethyl 3-[5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate;methane.
What is the SMILES notation for 2-(4-bromophenyl)-4-[4-[1-[3-(4-bromophenyl)-4-hydroxyphenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenol;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;2-(3-ethoxy-3-oxopropyl)-5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-2-methyl-6-oxo-1,3-dioxin-4-olate;bis(12-[(2E,4E)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-methyl-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate);ethyl 3-[5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate;methane?
The canonical SMILES for 2-(4-bromophenyl)-4-[4-[1-[3-(4-bromophenyl)-4-hydroxyphenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenol;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;2-(3-ethoxy-3-oxopropyl)-5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-2-methyl-6-oxo-1,3-dioxin-4-olate;bis(12-[(2E,4E)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-methyl-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate);ethyl 3-[5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate;methane is C.C/C=C/C=C/C=C1C(=O)OC2(CCC3(CC2)OC(=O)C(=CC=CC=CC2=C(O)OC(C)(CCC(=O)OCC)OC2=O)C(=O)O3)OC1=O.C/C=C/C=C/C=C1C(=O)OC2(CCC3(CC2)OC(=O)C(=CC=CC=CC2=C([O-])OC(C)(CCC(=O)OCC)OC2=O)C(=O)O3)OC1=O.CCCCN(CCCC)c1ccc(N(c2ccc(N(CCCC)CCCC)cc2)c2ccc([N+](=C3C=CC(=[N+](CCCC)CCCC)C=C3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1.CCOC(=O)CCC1(C)OC(=O)C(/C=C/C=C/C=C2C(=O)OC3(CCC4(CC3)OC(=O)C(C)=C([O-])O4)OC2=O)=C([O-])O1.CCOC(=O)CCC1(C)OC(=O)C(/C=C/C=C/C=C2C(=O)OC3(CCC4(CC3)OC(=O)C(C)=C([O-])O4)OC2=O)=C([O-])O1.Oc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(O)c(-c5ccc(Br)cc5)c4)cc3)cc2)cc1-c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-[4-[1-[3-(4-bromophenyl)-4-hydroxyphenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenol;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;2-(3-ethoxy-3-oxopropyl)-5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-2-methyl-6-oxo-1,3-dioxin-4-olate;bis(12-[(2E,4E)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-methyl-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate);ethyl 3-[5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate;methane?
The InChIKey is MQECYTZQDRPCQC-SZNWWVBKSA-K. The full InChI is InChI=1S/C62H92N6.C34H22Br2N2O2.2C33H34O14.2C28H30O14.CH4/c1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8;35-27-5-1-25(2-6-27)31-21-29(9-11-33(31)39)37-17-13-23(14-18-37)24-15-19-38(20-16-24)30-10-12-34(40)32(22-30)26-3-7-28(36)8-4-26;2*1-4-6-7-9-12-22-27(37)44-32(45-28(22)38)17-19-33(20-18-32)46-29(39)23(30(40)47-33)14-11-8-10-13-21-25(35)42-31(3,43-26(21)36)16-15-24(34)41-5-2;2*1-4-36-19(29)10-11-26(3)37-22(32)17(23(33)38-26)8-6-5-7-9-18-24(34)41-28(42-25(18)35)14-12-27(13-15-28)39-20(30)16(2)21(31)40-27;/h25-44H,9-24,45-52H2,1-8H3;1-22H;2*4,6-14,35H,5,15-20H2,1-3H3;2*5-9,30,32H,4,10-15H2,1-3H3;1H4/q+2;;;;;;/p-3/b;;2*6-4+,9-7+,11-8?,13-10?,22-12-,23-14-;2*7-5+,8-6+,18-9-;.
What are the key properties of 2-(4-bromophenyl)-4-[4-[1-[3-(4-bromophenyl)-4-hydroxyphenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenol;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;2-(3-ethoxy-3-oxopropyl)-5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-2-methyl-6-oxo-1,3-dioxin-4-olate;bis(12-[(2E,4E)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-methyl-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate);ethyl 3-[5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate;methane?
2-(4-bromophenyl)-4-[4-[1-[3-(4-bromophenyl)-4-hydroxyphenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenol;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;2-(3-ethoxy-3-oxopropyl)-5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-2-methyl-6-oxo-1,3-dioxin-4-olate;bis(12-[(2E,4E)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-methyl-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate);ethyl 3-[5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate;methane has a molecular weight of 4075.16 g/mol, XLogP of 32.68, 69 rotatable bonds, 3 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[4-[1-[3-(4-bromophenyl)-4-hydroxyphenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenol;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;2-(3-ethoxy-3-oxopropyl)-5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-2-methyl-6-oxo-1,3-dioxin-4-olate;bis(12-[(2E,4E)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-methyl-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate);ethyl 3-[5-[5-[3-[(2E,4E)-hexa-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-12-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate;methane is sourced from PubChem (CID 157243490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).