2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C99H122F4N8O4S5Si3 — CID 171400331

About 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 171400331) has the molecular formula C99H122F4N8O4S5Si3 and a molecular weight of 1808.70 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 171400331
• Molecular Formula: C99H122F4N8O4S5Si3
• Molecular Weight: 1808.70 g/mol
• Exact Mass: 1806.74
• IUPAC Name: 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: CCCCCCCCCCCc1c(/C=C/C=C2\C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(/C=C/C=C7\C(=O)c8cc(F)c(F)cc8C7=C(C#N)C#N)sc6c5n(CC(CCCCCC)CCCCCCCC)c4c3n(CCCCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)c21
• InChI: InChI=1S/C99H122F4N8O4S5Si3/c1-12-16-20-24-27-29-31-34-40-48-68-80(52-44-50-70-82(66(60-104)61-105)72-56-76(100)78(102)58-74(72)92(70)112)116-98-90-96(118-94(68)98)84-86-87(109-120-108-86)85-89(88(84)110(90)54-42-36-37-43-55-123(11,114-121(5,6)7)115-122(8,9)10)111(64-65(46-38-23-19-15-4)47-39-33-26-22-18-14-3)91-97(85)119-95-69(49-41-35-32-30-28-25-21-17-13-2)81(117-99(91)95)53-45-51-71-83(67(62-106)63-107)73-57-77(101)79(103)59-75(73)93(71)113/h44-45,50-53,56-59,65H,12-43,46-49,54-55,64H2,1-11H3/b52-44+,53-45+,70-50-,71-51-
• InChIKey: CESBTIOXWFIULJ-UCDKFGLZSA-N
• XLogP: 32.11
• TPSA: 183.40 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 49
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.70
LogP ≤ 5	32.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 171400331) is 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCCCCCCc1c(/C=C/C=C2\C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(/C=C/C=C7\C(=O)c8cc(F)c(F)cc8C7=C(C#N)C#N)sc6c5n(CC(CCCCCC)CCCCCCCC)c4c3n(CCCCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)c21.

What is the InChIKey of 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is CESBTIOXWFIULJ-UCDKFGLZSA-N. The full InChI is InChI=1S/C99H122F4N8O4S5Si3/c1-12-16-20-24-27-29-31-34-40-48-68-80(52-44-50-70-82(66(60-104)61-105)72-56-76(100)78(102)58-74(72)92(70)112)116-98-90-96(118-94(68)98)84-86-87(109-120-108-86)85-89(88(84)110(90)54-42-36-37-43-55-123(11,114-121(5,6)7)115-122(8,9)10)111(64-65(46-38-23-19-15-4)47-39-33-26-22-18-14-3)91-97(85)119-95-69(49-41-35-32-30-28-25-21-17-13-2)81(117-99(91)95)53-45-51-71-83(67(62-106)63-107)73-57-77(101)79(103)59-75(73)93(71)113/h44-45,50-53,56-59,65H,12-43,46-49,54-55,64H2,1-11H3/b52-44+,53-45+,70-50-,71-51-.

What are the key properties of 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1808.70 g/mol, XLogP of 32.11, 49 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 171400331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).