4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile;4-[13-(3-cyano-4-ethynylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzene-1,2-dicarbonitrile;7-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile;2-[5-(dicyanomethyl)-2,3,7-tris(4-fluorophenyl)-8-(4-methylphenyl)-5,10-dihydropyrazino[2,3-g]quinoxalin-10-yl]propanedinitrile;6-[4-(1,1-difluoroethyl)phenyl]-4,8-bis(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C155H53F26N31O8 — CID 158071545

About 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile;4-[13-(3-cyano-4-ethynylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzene-1,2-dicarbonitrile;7-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile;2-[5-(dicyanomethyl)-2,3,7-tris(4-fluorophenyl)-8-(4-methylphenyl)-5,10-dihydropyrazino[2,3-g]quinoxalin-10-yl]propanedinitrile;6-[4-(1,1-difluoroethyl)phenyl]-4,8-bis(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile;4-[13-(3-cyano-4-ethynylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzene-1,2-dicarbonitrile;7-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile;2-[5-(dicyanomethyl)-2,3,7-tris(4-fluorophenyl)-8-(4-methylphenyl)-5,10-dihydropyrazino[2,3-g]quinoxalin-10-yl]propanedinitrile;6-[4-(1,1-difluoroethyl)phenyl]-4,8-bis(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 158071545) has the molecular formula C155H53F26N31O8 and a molecular weight of 2971.29 g/mol. Its IUPAC name is 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile;4-[13-(3-cyano-4-ethynylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzene-1,2-dicarbonitrile;7-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile;2-[5-(dicyanomethyl)-2,3,7-tris(4-fluorophenyl)-8-(4-methylphenyl)-5,10-dihydropyrazino[2,3-g]quinoxalin-10-yl]propanedinitrile;6-[4-(1,1-difluoroethyl)phenyl]-4,8-bis(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

• Compound Name: 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile;4-[13-(3-cyano-4-ethynylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzene-1,2-dicarbonitrile;7-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile;2-[5-(dicyanomethyl)-2,3,7-tris(4-fluorophenyl)-8-(4-methylphenyl)-5,10-dihydropyrazino[2,3-g]quinoxalin-10-yl]propanedinitrile;6-[4-(1,1-difluoroethyl)phenyl]-4,8-bis(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• PubChem CID: 158071545
• Molecular Formula: C155H53F26N31O8
• Molecular Weight: 2971.29 g/mol
• Exact Mass: 2969.43
• IUPAC Name: 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile;4-[13-(3-cyano-4-ethynylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzene-1,2-dicarbonitrile;7-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile;2-[5-(dicyanomethyl)-2,3,7-tris(4-fluorophenyl)-8-(4-methylphenyl)-5,10-dihydropyrazino[2,3-g]quinoxalin-10-yl]propanedinitrile;6-[4-(1,1-difluoroethyl)phenyl]-4,8-bis(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• SMILES: C#Cc1c(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(F)c(C#N)c(F)c3F)C2=C(C#N)c2c(F)c(F)c(C#N)c(F)c2F)c(F)c1F.C#Cc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C#N)c(C#N)c2)C4=O)cc1C#N.C#Cc1nc2nc3ccc(-c4ccc5nc6nc(C#N)c(C#N)nc6nc5c4)cc3nc2nc1C#N.CC(F)(F)c1ccc(-n2c(=O)c3c(C(F)(F)F)c4c(=O)n(-c5ccc(C(F)(F)F)cc5)c(=O)c4c(C(F)(F)F)c3c2=O)cc1.Cc1ccc(-c2nc3c(nc2-c2ccc(F)cc2)C(C(C#N)C#N)c2nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc2C3C(C#N)C#N)cc1
• InChI: InChI=1S/C41H23F3N8.C31HF12N5.C31H11N5O4.C27H11F11N2O4.C25H7N11/c1-22-2-4-23(5-3-22)34-35(24-6-12-29(42)13-7-24)50-39-33(28(20-47)21-48)41-40(32(38(39)49-34)27(18-45)19-46)51-36(25-8-14-30(43)15-9-25)37(52-41)26-10-16-31(44)17-11-26;1-2-8-20(32)26(38)17(27(39)21(8)33)9(3-44)14-15(10(4-45)18-28(40)22(34)12(6-47)23(35)29(18)41)16(14)11(5-46)19-30(42)24(36)13(7-48)25(37)31(19)43;1-2-16-3-5-20(11-18(16)14-33)35-28(37)22-7-9-24-27-25(10-8-23(26(22)27)29(35)38)31(40)36(30(24)39)21-6-4-17(13-32)19(12-21)15-34;1-24(28,29)10-2-6-12(7-3-10)39-20(41)14-15(21(39)42)19(27(36,37)38)17-16(18(14)26(33,34)35)22(43)40(23(17)44)13-8-4-11(5-9-13)25(30,31)32;1-2-14-19(9-26)34-24-22(29-14)30-15-5-3-12(7-17(15)32-24)13-4-6-16-18(8-13)33-25-23(31-16)35-20(10-27)21(11-28)36-25/h2-17,27-28,32-33H,1H3;1H;1,3-12H;2-9H,1H3;1,3-8H
• InChIKey: FLWMTODKKXQSQP-UHFFFAOYSA-N
• XLogP: 28.71
• TPSA: 664.43 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 15
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2971.29
LogP ≤ 5	28.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile;4-[13-(3-cyano-4-ethynylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzene-1,2-dicarbonitrile;7-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile;2-[5-(dicyanomethyl)-2,3,7-tris(4-fluorophenyl)-8-(4-methylphenyl)-5,10-dihydropyrazino[2,3-g]quinoxalin-10-yl]propanedinitrile;6-[4-(1,1-difluoroethyl)phenyl]-4,8-bis(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The IUPAC name of 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile;4-[13-(3-cyano-4-ethynylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzene-1,2-dicarbonitrile;7-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile;2-[5-(dicyanomethyl)-2,3,7-tris(4-fluorophenyl)-8-(4-methylphenyl)-5,10-dihydropyrazino[2,3-g]quinoxalin-10-yl]propanedinitrile;6-[4-(1,1-difluoroethyl)phenyl]-4,8-bis(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 158071545) is 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile;4-[13-(3-cyano-4-ethynylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzene-1,2-dicarbonitrile;7-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile;2-[5-(dicyanomethyl)-2,3,7-tris(4-fluorophenyl)-8-(4-methylphenyl)-5,10-dihydropyrazino[2,3-g]quinoxalin-10-yl]propanedinitrile;6-[4-(1,1-difluoroethyl)phenyl]-4,8-bis(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

What is the SMILES notation for 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile;4-[13-(3-cyano-4-ethynylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzene-1,2-dicarbonitrile;7-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile;2-[5-(dicyanomethyl)-2,3,7-tris(4-fluorophenyl)-8-(4-methylphenyl)-5,10-dihydropyrazino[2,3-g]quinoxalin-10-yl]propanedinitrile;6-[4-(1,1-difluoroethyl)phenyl]-4,8-bis(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The canonical SMILES for 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile;4-[13-(3-cyano-4-ethynylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzene-1,2-dicarbonitrile;7-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile;2-[5-(dicyanomethyl)-2,3,7-tris(4-fluorophenyl)-8-(4-methylphenyl)-5,10-dihydropyrazino[2,3-g]quinoxalin-10-yl]propanedinitrile;6-[4-(1,1-difluoroethyl)phenyl]-4,8-bis(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is C#Cc1c(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(F)c(C#N)c(F)c3F)C2=C(C#N)c2c(F)c(F)c(C#N)c(F)c2F)c(F)c1F.C#Cc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C#N)c(C#N)c2)C4=O)cc1C#N.C#Cc1nc2nc3ccc(-c4ccc5nc6nc(C#N)c(C#N)nc6nc5c4)cc3nc2nc1C#N.CC(F)(F)c1ccc(-n2c(=O)c3c(C(F)(F)F)c4c(=O)n(-c5ccc(C(F)(F)F)cc5)c(=O)c4c(C(F)(F)F)c3c2=O)cc1.Cc1ccc(-c2nc3c(nc2-c2ccc(F)cc2)C(C(C#N)C#N)c2nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc2C3C(C#N)C#N)cc1.

What is the InChIKey of 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile;4-[13-(3-cyano-4-ethynylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzene-1,2-dicarbonitrile;7-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile;2-[5-(dicyanomethyl)-2,3,7-tris(4-fluorophenyl)-8-(4-methylphenyl)-5,10-dihydropyrazino[2,3-g]quinoxalin-10-yl]propanedinitrile;6-[4-(1,1-difluoroethyl)phenyl]-4,8-bis(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The InChIKey is FLWMTODKKXQSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23F3N8.C31HF12N5.C31H11N5O4.C27H11F11N2O4.C25H7N11/c1-22-2-4-23(5-3-22)34-35(24-6-12-29(42)13-7-24)50-39-33(28(20-47)21-48)41-40(32(38(39)49-34)27(18-45)19-46)51-36(25-8-14-30(43)15-9-25)37(52-41)26-10-16-31(44)17-11-26;1-2-8-20(32)26(38)17(27(39)21(8)33)9(3-44)14-15(10(4-45)18-28(40)22(34)12(6-47)23(35)29(18)41)16(14)11(5-46)19-30(42)24(36)13(7-48)25(37)31(19)43;1-2-16-3-5-20(11-18(16)14-33)35-28(37)22-7-9-24-27-25(10-8-23(26(22)27)29(35)38)31(40)36(30(24)39)21-6-4-17(13-32)19(12-21)15-34;1-24(28,29)10-2-6-12(7-3-10)39-20(41)14-15(21(39)42)19(27(36,37)38)17-16(18(14)26(33,34)35)22(43)40(23(17)44)13-8-4-11(5-9-13)25(30,31)32;1-2-14-19(9-26)34-24-22(29-14)30-15-5-3-12(7-17(15)32-24)13-4-6-16-18(8-13)33-25-23(31-16)35-20(10-27)21(11-28)36-25/h2-17,27-28,32-33H,1H3;1H;1,3-12H;2-9H,1H3;1,3-8H.

What are the key properties of 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile;4-[13-(3-cyano-4-ethynylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzene-1,2-dicarbonitrile;7-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile;2-[5-(dicyanomethyl)-2,3,7-tris(4-fluorophenyl)-8-(4-methylphenyl)-5,10-dihydropyrazino[2,3-g]quinoxalin-10-yl]propanedinitrile;6-[4-(1,1-difluoroethyl)phenyl]-4,8-bis(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile;4-[13-(3-cyano-4-ethynylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzene-1,2-dicarbonitrile;7-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile;2-[5-(dicyanomethyl)-2,3,7-tris(4-fluorophenyl)-8-(4-methylphenyl)-5,10-dihydropyrazino[2,3-g]quinoxalin-10-yl]propanedinitrile;6-[4-(1,1-difluoroethyl)phenyl]-4,8-bis(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 2971.29 g/mol, XLogP of 28.71, 15 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile;4-[13-(3-cyano-4-ethynylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzene-1,2-dicarbonitrile;7-(3-cyano-2-ethynylpyrazino[2,3-b]quinoxalin-7-yl)pyrazino[2,3-b]quinoxaline-2,3-dicarbonitrile;2-[5-(dicyanomethyl)-2,3,7-tris(4-fluorophenyl)-8-(4-methylphenyl)-5,10-dihydropyrazino[2,3-g]quinoxalin-10-yl]propanedinitrile;6-[4-(1,1-difluoroethyl)phenyl]-4,8-bis(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 158071545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).