3,5-bis(2,6-ditert-butylpyran-4-ylidene)cyclopentane-1,2,4-trione;(5E)-5-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)acenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene]-2-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-cyclopenta[a]acenaphthylen-9-yl)-8H-acenaphthyleno[1,2-c]pyrrol-9-yl]-3,4-dioxocyclopenten-1-olate;(5E)-5-(2,5-ditert-butyl-7-methylacenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene)-2-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)-3,4-dioxocyclopenten-1-olate;(4Z)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(5Z)-5-(3,11-dimethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)-4-hydroxy-3-(6-hydroxy-3,11-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)cyclopent-3-ene-1,2-dione;(5Z)-3,4-dioxo-5-[(3-phenylbenzo[h]thiochromen-1-ium-4-yl)methylidene]-2-[(E)-(2-phenylbenzo[h]thiochromen-4-ylidene)methyl]cyclopenten-1-olate;(5Z)-3,4-dioxo-2-[(E)-(2-phenylchromen-4-ylidene)methyl]-5-[(3-phenylchromenylium-4-yl)methylidene]cyclopenten-1-olate;(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate

C344H315N11O29S6 — CID 163696118

About 3,5-bis(2,6-ditert-butylpyran-4-ylidene)cyclopentane-1,2,4-trione;(5E)-5-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)acenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene]-2-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-cyclopenta[a]acenaphthylen-9-yl)-8H-acenaphthyleno[1,2-c]pyrrol-9-yl]-3,4-dioxocyclopenten-1-olate;(5E)-5-(2,5-ditert-butyl-7-methylacenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene)-2-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)-3,4-dioxocyclopenten-1-olate;(4Z)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(5Z)-5-(3,11-dimethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)-4-hydroxy-3-(6-hydroxy-3,11-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)cyclopent-3-ene-1,2-dione;(5Z)-3,4-dioxo-5-[(3-phenylbenzo[h]thiochromen-1-ium-4-yl)methylidene]-2-[(E)-(2-phenylbenzo[h]thiochromen-4-ylidene)methyl]cyclopenten-1-olate;(5Z)-3,4-dioxo-2-[(E)-(2-phenylchromen-4-ylidene)methyl]-5-[(3-phenylchromenylium-4-yl)methylidene]cyclopenten-1-olate;(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate

3,5-bis(2,6-ditert-butylpyran-4-ylidene)cyclopentane-1,2,4-trione;(5E)-5-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)acenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene]-2-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-cyclopenta[a]acenaphthylen-9-yl)-8H-acenaphthyleno[1,2-c]pyrrol-9-yl]-3,4-dioxocyclopenten-1-olate;(5E)-5-(2,5-ditert-butyl-7-methylacenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene)-2-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)-3,4-dioxocyclopenten-1-olate;(4Z)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(5Z)-5-(3,11-dimethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)-4-hydroxy-3-(6-hydroxy-3,11-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)cyclopent-3-ene-1,2-dione;(5Z)-3,4-dioxo-5-[(3-phenylbenzo[h]thiochromen-1-ium-4-yl)methylidene]-2-[(E)-(2-phenylbenzo[h]thiochromen-4-ylidene)methyl]cyclopenten-1-olate;(5Z)-3,4-dioxo-2-[(E)-(2-phenylchromen-4-ylidene)methyl]-5-[(3-phenylchromenylium-4-yl)methylidene]cyclopenten-1-olate;(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate (PubChem CID 163696118) has the molecular formula C344H315N11O29S6 and a molecular weight of 5259.75 g/mol. Its IUPAC name is 3,5-bis(2,6-ditert-butylpyran-4-ylidene)cyclopentane-1,2,4-trione;(5E)-5-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)acenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene]-2-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-cyclopenta[a]acenaphthylen-9-yl)-8H-acenaphthyleno[1,2-c]pyrrol-9-yl]-3,4-dioxocyclopenten-1-olate;(5E)-5-(2,5-ditert-butyl-7-methylacenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene)-2-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)-3,4-dioxocyclopenten-1-olate;(4Z)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(5Z)-5-(3,11-dimethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)-4-hydroxy-3-(6-hydroxy-3,11-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)cyclopent-3-ene-1,2-dione;(5Z)-3,4-dioxo-5-[(3-phenylbenzo[h]thiochromen-1-ium-4-yl)methylidene]-2-[(E)-(2-phenylbenzo[h]thiochromen-4-ylidene)methyl]cyclopenten-1-olate;(5Z)-3,4-dioxo-2-[(E)-(2-phenylchromen-4-ylidene)methyl]-5-[(3-phenylchromenylium-4-yl)methylidene]cyclopenten-1-olate;(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate.

Molecular Properties

• Compound Name: 3,5-bis(2,6-ditert-butylpyran-4-ylidene)cyclopentane-1,2,4-trione;(5E)-5-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)acenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene]-2-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-cyclopenta[a]acenaphthylen-9-yl)-8H-acenaphthyleno[1,2-c]pyrrol-9-yl]-3,4-dioxocyclopenten-1-olate;(5E)-5-(2,5-ditert-butyl-7-methylacenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene)-2-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)-3,4-dioxocyclopenten-1-olate;(4Z)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(5Z)-5-(3,11-dimethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)-4-hydroxy-3-(6-hydroxy-3,11-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)cyclopent-3-ene-1,2-dione;(5Z)-3,4-dioxo-5-[(3-phenylbenzo[h]thiochromen-1-ium-4-yl)methylidene]-2-[(E)-(2-phenylbenzo[h]thiochromen-4-ylidene)methyl]cyclopenten-1-olate;(5Z)-3,4-dioxo-2-[(E)-(2-phenylchromen-4-ylidene)methyl]-5-[(3-phenylchromenylium-4-yl)methylidene]cyclopenten-1-olate;(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
• PubChem CID: 163696118
• Molecular Formula: C344H315N11O29S6
• Molecular Weight: 5259.75 g/mol
• Exact Mass: 5255.18
• IUPAC Name: 3,5-bis(2,6-ditert-butylpyran-4-ylidene)cyclopentane-1,2,4-trione;(5E)-5-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)acenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene]-2-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-cyclopenta[a]acenaphthylen-9-yl)-8H-acenaphthyleno[1,2-c]pyrrol-9-yl]-3,4-dioxocyclopenten-1-olate;(5E)-5-(2,5-ditert-butyl-7-methylacenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene)-2-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)-3,4-dioxocyclopenten-1-olate;(4Z)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(5Z)-5-(3,11-dimethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)-4-hydroxy-3-(6-hydroxy-3,11-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)cyclopent-3-ene-1,2-dione;(5Z)-3,4-dioxo-5-[(3-phenylbenzo[h]thiochromen-1-ium-4-yl)methylidene]-2-[(E)-(2-phenylbenzo[h]thiochromen-4-ylidene)methyl]cyclopenten-1-olate;(5Z)-3,4-dioxo-2-[(E)-(2-phenylchromen-4-ylidene)methyl]-5-[(3-phenylchromenylium-4-yl)methylidene]cyclopenten-1-olate;(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
• SMILES: CC(C)(C)C1=CC(=c2c(=O)c(=O)c(=C3C=C(C(C)(C)C)OC(C(C)(C)C)=C3)c2=O)C=C(C(C)(C)C)O1.CC1=C2C(=C(c3[nH]c(C4=C([O-])/C(=c5\[nH+]c(-c6[nH]c(C)c7c6-c6cc(C(C)(C)C)cc8cc(C(C)(C)C)cc-7c68)c6c7cc(C(C)(C)C)cc8cc(C(C)(C)C)cc(c5=6)c87)C(=O)C4=O)c4c3-c3cc(C(C)(C)C)cc5cc(C(C)(C)C)cc-4c35)C1)c1cc(C(C)(C)C)cc3cc(C(C)(C)C)cc2c13.CC1CC2=C/C(=C3/C(=O)C(=O)C(c4cc5c6c(c4O)CC(C)CN6CC(C)C5)=C3O)C(=O)C3=C2N(C1)CC(C)C3.CCN1/C(=C/C2=C([O-])/C(=C\c3sc4ccccc4[n+]3CC)C(=O)C2=O)Sc2ccccc21.Cc1[nH]c(C2=C([O-])/C(=c3\[nH+]c(C)c4c5cc(C(C)(C)C)cc6cc(C(C)(C)C)cc(c3=4)c65)C(=O)C2=O)c2c1-c1cc(C(C)(C)C)cc3cc(C(C)(C)C)cc-2c13.O=C1C(=O)/C(=C\c2c(-c3ccccc3)c[o+]c3ccccc23)C([O-])=C1/C=C1\C=C(c2ccccc2)Oc2ccccc21.O=C1C(=O)/C(=C\c2c(-c3ccccc3)c[s+]c3c2ccc2ccccc23)C([O-])=C1/C=C1\C=C(c2ccccc2)Sc2c1ccc1ccccc21.O=C1C(C2=C3Sc4ccccc4N3CCC2)=C([O-])/C1=C1\CCC[n+]2c1sc1ccccc12
• InChI: InChI=1S/C96H99N3O3.C51H52N2O3.C45H26O3S2.C37H22O5.C33H36N2O5.C31H40O5.C26H20N2O2S2.C25H20N2O3S2/c1-44-27-66(73-60-38-52(91(9,10)11)29-46-28-50(89(3,4)5)36-58(67(44)73)69(46)60)81-75-62-40-54(93(15,16)17)32-48-33-55(94(18,19)20)41-63(71(48)62)76(75)82(98-81)79-86(100)80(88(102)87(79)101)83-77-64-42-56(95(21,22)23)34-49-35-57(96(24,25)26)43-65(72(49)64)78(77)85(99-83)84-74-61-39-53(92(12,13)14)31-47-30-51(90(6,7)8)37-59(70(47)61)68(74)45(2)97-84;1-23-35-31-19-27(48(3,4)5)15-25-17-29(50(9,10)11)21-33(37(25)31)39(35)43(52-23)41-45(54)42(47(56)46(41)55)44-40-34-22-30(51(12,13)14)18-26-16-28(49(6,7)8)20-32(38(26)34)36(40)24(2)53-44;46-41-37(23-31-24-40(30-15-5-2-6-16-30)50-45-33-18-10-8-14-29(33)19-21-34(31)45)42(47)43(48)38(41)25-36-35-22-20-28-13-7-9-17-32(28)44(35)49-26-39(36)27-11-3-1-4-12-27;38-35-29(19-25-20-34(24-13-5-2-6-14-24)42-33-18-10-7-15-26(25)33)36(39)37(40)30(35)21-28-27-16-8-9-17-32(27)41-22-31(28)23-11-3-1-4-12-23;1-15-5-19-9-21(29(36)23-7-17(3)13-34(11-15)27(19)23)25-31(38)26(33(40)32(25)39)22-10-20-6-16(2)12-35-14-18(4)8-24(28(20)35)30(22)37;1-28(2,3)19-13-17(14-20(35-19)29(4,5)6)23-25(32)24(27(34)26(23)33)18-15-21(30(7,8)9)36-22(16-18)31(10,11)12;29-23-21(15-7-5-13-27-17-9-1-3-11-19(17)31-25(15)27)24(30)22(23)16-8-6-14-28-18-10-2-4-12-20(18)32-26(16)28;1-3-26-17-9-5-7-11-19(17)31-21(26)13-15-23(28)16(25(30)24(15)29)14-22-27(4-2)18-10-6-8-12-20(18)32-22/h28-43,97-98,100H,27H2,1-26H3;15-22,52,54H,1-14H3;1-26H;1-22H;9-10,15-18,36,38H,5-8,11-14H2,1-4H3;13-16H,1-12H3;1-4,9-12H,5-8,13-14H2;5-14H,3-4H2,1-2H3/b83-80+;44-42+;;;26-22-
• InChIKey: DPYHXKTYAYVKRG-YULDNQNSSA-N
• XLogP: 67.46
• TPSA: 604.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 18
• Heavy Atoms: 390
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5259.75
LogP ≤ 5	67.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2,6-ditert-butylpyran-4-ylidene)cyclopentane-1,2,4-trione;(5E)-5-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)acenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene]-2-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-cyclopenta[a]acenaphthylen-9-yl)-8H-acenaphthyleno[1,2-c]pyrrol-9-yl]-3,4-dioxocyclopenten-1-olate;(5E)-5-(2,5-ditert-butyl-7-methylacenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene)-2-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)-3,4-dioxocyclopenten-1-olate;(4Z)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(5Z)-5-(3,11-dimethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)-4-hydroxy-3-(6-hydroxy-3,11-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)cyclopent-3-ene-1,2-dione;(5Z)-3,4-dioxo-5-[(3-phenylbenzo[h]thiochromen-1-ium-4-yl)methylidene]-2-[(E)-(2-phenylbenzo[h]thiochromen-4-ylidene)methyl]cyclopenten-1-olate;(5Z)-3,4-dioxo-2-[(E)-(2-phenylchromen-4-ylidene)methyl]-5-[(3-phenylchromenylium-4-yl)methylidene]cyclopenten-1-olate;(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate?

The IUPAC name of 3,5-bis(2,6-ditert-butylpyran-4-ylidene)cyclopentane-1,2,4-trione;(5E)-5-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)acenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene]-2-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-cyclopenta[a]acenaphthylen-9-yl)-8H-acenaphthyleno[1,2-c]pyrrol-9-yl]-3,4-dioxocyclopenten-1-olate;(5E)-5-(2,5-ditert-butyl-7-methylacenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene)-2-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)-3,4-dioxocyclopenten-1-olate;(4Z)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(5Z)-5-(3,11-dimethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)-4-hydroxy-3-(6-hydroxy-3,11-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)cyclopent-3-ene-1,2-dione;(5Z)-3,4-dioxo-5-[(3-phenylbenzo[h]thiochromen-1-ium-4-yl)methylidene]-2-[(E)-(2-phenylbenzo[h]thiochromen-4-ylidene)methyl]cyclopenten-1-olate;(5Z)-3,4-dioxo-2-[(E)-(2-phenylchromen-4-ylidene)methyl]-5-[(3-phenylchromenylium-4-yl)methylidene]cyclopenten-1-olate;(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate (CID 163696118) is 3,5-bis(2,6-ditert-butylpyran-4-ylidene)cyclopentane-1,2,4-trione;(5E)-5-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)acenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene]-2-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-cyclopenta[a]acenaphthylen-9-yl)-8H-acenaphthyleno[1,2-c]pyrrol-9-yl]-3,4-dioxocyclopenten-1-olate;(5E)-5-(2,5-ditert-butyl-7-methylacenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene)-2-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)-3,4-dioxocyclopenten-1-olate;(4Z)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(5Z)-5-(3,11-dimethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)-4-hydroxy-3-(6-hydroxy-3,11-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)cyclopent-3-ene-1,2-dione;(5Z)-3,4-dioxo-5-[(3-phenylbenzo[h]thiochromen-1-ium-4-yl)methylidene]-2-[(E)-(2-phenylbenzo[h]thiochromen-4-ylidene)methyl]cyclopenten-1-olate;(5Z)-3,4-dioxo-2-[(E)-(2-phenylchromen-4-ylidene)methyl]-5-[(3-phenylchromenylium-4-yl)methylidene]cyclopenten-1-olate;(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate.

What is the SMILES notation for 3,5-bis(2,6-ditert-butylpyran-4-ylidene)cyclopentane-1,2,4-trione;(5E)-5-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)acenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene]-2-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-cyclopenta[a]acenaphthylen-9-yl)-8H-acenaphthyleno[1,2-c]pyrrol-9-yl]-3,4-dioxocyclopenten-1-olate;(5E)-5-(2,5-ditert-butyl-7-methylacenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene)-2-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)-3,4-dioxocyclopenten-1-olate;(4Z)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(5Z)-5-(3,11-dimethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)-4-hydroxy-3-(6-hydroxy-3,11-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)cyclopent-3-ene-1,2-dione;(5Z)-3,4-dioxo-5-[(3-phenylbenzo[h]thiochromen-1-ium-4-yl)methylidene]-2-[(E)-(2-phenylbenzo[h]thiochromen-4-ylidene)methyl]cyclopenten-1-olate;(5Z)-3,4-dioxo-2-[(E)-(2-phenylchromen-4-ylidene)methyl]-5-[(3-phenylchromenylium-4-yl)methylidene]cyclopenten-1-olate;(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate?

The canonical SMILES for 3,5-bis(2,6-ditert-butylpyran-4-ylidene)cyclopentane-1,2,4-trione;(5E)-5-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)acenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene]-2-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-cyclopenta[a]acenaphthylen-9-yl)-8H-acenaphthyleno[1,2-c]pyrrol-9-yl]-3,4-dioxocyclopenten-1-olate;(5E)-5-(2,5-ditert-butyl-7-methylacenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene)-2-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)-3,4-dioxocyclopenten-1-olate;(4Z)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(5Z)-5-(3,11-dimethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)-4-hydroxy-3-(6-hydroxy-3,11-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)cyclopent-3-ene-1,2-dione;(5Z)-3,4-dioxo-5-[(3-phenylbenzo[h]thiochromen-1-ium-4-yl)methylidene]-2-[(E)-(2-phenylbenzo[h]thiochromen-4-ylidene)methyl]cyclopenten-1-olate;(5Z)-3,4-dioxo-2-[(E)-(2-phenylchromen-4-ylidene)methyl]-5-[(3-phenylchromenylium-4-yl)methylidene]cyclopenten-1-olate;(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate is CC(C)(C)C1=CC(=c2c(=O)c(=O)c(=C3C=C(C(C)(C)C)OC(C(C)(C)C)=C3)c2=O)C=C(C(C)(C)C)O1.CC1=C2C(=C(c3[nH]c(C4=C([O-])/C(=c5\[nH+]c(-c6[nH]c(C)c7c6-c6cc(C(C)(C)C)cc8cc(C(C)(C)C)cc-7c68)c6c7cc(C(C)(C)C)cc8cc(C(C)(C)C)cc(c5=6)c87)C(=O)C4=O)c4c3-c3cc(C(C)(C)C)cc5cc(C(C)(C)C)cc-4c35)C1)c1cc(C(C)(C)C)cc3cc(C(C)(C)C)cc2c13.CC1CC2=C/C(=C3/C(=O)C(=O)C(c4cc5c6c(c4O)CC(C)CN6CC(C)C5)=C3O)C(=O)C3=C2N(C1)CC(C)C3.CCN1/C(=C/C2=C([O-])/C(=C\c3sc4ccccc4[n+]3CC)C(=O)C2=O)Sc2ccccc21.Cc1[nH]c(C2=C([O-])/C(=c3\[nH+]c(C)c4c5cc(C(C)(C)C)cc6cc(C(C)(C)C)cc(c3=4)c65)C(=O)C2=O)c2c1-c1cc(C(C)(C)C)cc3cc(C(C)(C)C)cc-2c13.O=C1C(=O)/C(=C\c2c(-c3ccccc3)c[o+]c3ccccc23)C([O-])=C1/C=C1\C=C(c2ccccc2)Oc2ccccc21.O=C1C(=O)/C(=C\c2c(-c3ccccc3)c[s+]c3c2ccc2ccccc23)C([O-])=C1/C=C1\C=C(c2ccccc2)Sc2c1ccc1ccccc21.O=C1C(C2=C3Sc4ccccc4N3CCC2)=C([O-])/C1=C1\CCC[n+]2c1sc1ccccc12.

What is the InChIKey of 3,5-bis(2,6-ditert-butylpyran-4-ylidene)cyclopentane-1,2,4-trione;(5E)-5-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)acenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene]-2-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-cyclopenta[a]acenaphthylen-9-yl)-8H-acenaphthyleno[1,2-c]pyrrol-9-yl]-3,4-dioxocyclopenten-1-olate;(5E)-5-(2,5-ditert-butyl-7-methylacenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene)-2-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)-3,4-dioxocyclopenten-1-olate;(4Z)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(5Z)-5-(3,11-dimethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)-4-hydroxy-3-(6-hydroxy-3,11-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)cyclopent-3-ene-1,2-dione;(5Z)-3,4-dioxo-5-[(3-phenylbenzo[h]thiochromen-1-ium-4-yl)methylidene]-2-[(E)-(2-phenylbenzo[h]thiochromen-4-ylidene)methyl]cyclopenten-1-olate;(5Z)-3,4-dioxo-2-[(E)-(2-phenylchromen-4-ylidene)methyl]-5-[(3-phenylchromenylium-4-yl)methylidene]cyclopenten-1-olate;(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate?

The InChIKey is DPYHXKTYAYVKRG-YULDNQNSSA-N. The full InChI is InChI=1S/C96H99N3O3.C51H52N2O3.C45H26O3S2.C37H22O5.C33H36N2O5.C31H40O5.C26H20N2O2S2.C25H20N2O3S2/c1-44-27-66(73-60-38-52(91(9,10)11)29-46-28-50(89(3,4)5)36-58(67(44)73)69(46)60)81-75-62-40-54(93(15,16)17)32-48-33-55(94(18,19)20)41-63(71(48)62)76(75)82(98-81)79-86(100)80(88(102)87(79)101)83-77-64-42-56(95(21,22)23)34-49-35-57(96(24,25)26)43-65(72(49)64)78(77)85(99-83)84-74-61-39-53(92(12,13)14)31-47-30-51(90(6,7)8)37-59(70(47)61)68(74)45(2)97-84;1-23-35-31-19-27(48(3,4)5)15-25-17-29(50(9,10)11)21-33(37(25)31)39(35)43(52-23)41-45(54)42(47(56)46(41)55)44-40-34-22-30(51(12,13)14)18-26-16-28(49(6,7)8)20-32(38(26)34)36(40)24(2)53-44;46-41-37(23-31-24-40(30-15-5-2-6-16-30)50-45-33-18-10-8-14-29(33)19-21-34(31)45)42(47)43(48)38(41)25-36-35-22-20-28-13-7-9-17-32(28)44(35)49-26-39(36)27-11-3-1-4-12-27;38-35-29(19-25-20-34(24-13-5-2-6-14-24)42-33-18-10-7-15-26(25)33)36(39)37(40)30(35)21-28-27-16-8-9-17-32(27)41-22-31(28)23-11-3-1-4-12-23;1-15-5-19-9-21(29(36)23-7-17(3)13-34(11-15)27(19)23)25-31(38)26(33(40)32(25)39)22-10-20-6-16(2)12-35-14-18(4)8-24(28(20)35)30(22)37;1-28(2,3)19-13-17(14-20(35-19)29(4,5)6)23-25(32)24(27(34)26(23)33)18-15-21(30(7,8)9)36-22(16-18)31(10,11)12;29-23-21(15-7-5-13-27-17-9-1-3-11-19(17)31-25(15)27)24(30)22(23)16-8-6-14-28-18-10-2-4-12-20(18)32-26(16)28;1-3-26-17-9-5-7-11-19(17)31-21(26)13-15-23(28)16(25(30)24(15)29)14-22-27(4-2)18-10-6-8-12-20(18)32-22/h28-43,97-98,100H,27H2,1-26H3;15-22,52,54H,1-14H3;1-26H;1-22H;9-10,15-18,36,38H,5-8,11-14H2,1-4H3;13-16H,1-12H3;1-4,9-12H,5-8,13-14H2;5-14H,3-4H2,1-2H3/b83-80+;44-42+;;;26-22-;;;.

What are the key properties of 3,5-bis(2,6-ditert-butylpyran-4-ylidene)cyclopentane-1,2,4-trione;(5E)-5-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)acenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene]-2-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-cyclopenta[a]acenaphthylen-9-yl)-8H-acenaphthyleno[1,2-c]pyrrol-9-yl]-3,4-dioxocyclopenten-1-olate;(5E)-5-(2,5-ditert-butyl-7-methylacenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene)-2-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)-3,4-dioxocyclopenten-1-olate;(4Z)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(5Z)-5-(3,11-dimethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)-4-hydroxy-3-(6-hydroxy-3,11-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)cyclopent-3-ene-1,2-dione;(5Z)-3,4-dioxo-5-[(3-phenylbenzo[h]thiochromen-1-ium-4-yl)methylidene]-2-[(E)-(2-phenylbenzo[h]thiochromen-4-ylidene)methyl]cyclopenten-1-olate;(5Z)-3,4-dioxo-2-[(E)-(2-phenylchromen-4-ylidene)methyl]-5-[(3-phenylchromenylium-4-yl)methylidene]cyclopenten-1-olate;(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate?

3,5-bis(2,6-ditert-butylpyran-4-ylidene)cyclopentane-1,2,4-trione;(5E)-5-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)acenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene]-2-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-cyclopenta[a]acenaphthylen-9-yl)-8H-acenaphthyleno[1,2-c]pyrrol-9-yl]-3,4-dioxocyclopenten-1-olate;(5E)-5-(2,5-ditert-butyl-7-methylacenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene)-2-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)-3,4-dioxocyclopenten-1-olate;(4Z)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(5Z)-5-(3,11-dimethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)-4-hydroxy-3-(6-hydroxy-3,11-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)cyclopent-3-ene-1,2-dione;(5Z)-3,4-dioxo-5-[(3-phenylbenzo[h]thiochromen-1-ium-4-yl)methylidene]-2-[(E)-(2-phenylbenzo[h]thiochromen-4-ylidene)methyl]cyclopenten-1-olate;(5Z)-3,4-dioxo-2-[(E)-(2-phenylchromen-4-ylidene)methyl]-5-[(3-phenylchromenylium-4-yl)methylidene]cyclopenten-1-olate;(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate has a molecular weight of 5259.75 g/mol, XLogP of 67.46, 18 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(2,6-ditert-butylpyran-4-ylidene)cyclopentane-1,2,4-trione;(5E)-5-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)acenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene]-2-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-cyclopenta[a]acenaphthylen-9-yl)-8H-acenaphthyleno[1,2-c]pyrrol-9-yl]-3,4-dioxocyclopenten-1-olate;(5E)-5-(2,5-ditert-butyl-7-methylacenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene)-2-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)-3,4-dioxocyclopenten-1-olate;(4Z)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(5Z)-5-(3,11-dimethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)-4-hydroxy-3-(6-hydroxy-3,11-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)cyclopent-3-ene-1,2-dione;(5Z)-3,4-dioxo-5-[(3-phenylbenzo[h]thiochromen-1-ium-4-yl)methylidene]-2-[(E)-(2-phenylbenzo[h]thiochromen-4-ylidene)methyl]cyclopenten-1-olate;(5Z)-3,4-dioxo-2-[(E)-(2-phenylchromen-4-ylidene)methyl]-5-[(3-phenylchromenylium-4-yl)methylidene]cyclopenten-1-olate;(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate is sourced from PubChem (CID 163696118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).