2-[(2Z)-2-[[4-[2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12-methyl-6,6,12-trioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C79H72F4N4O2S2 — CID 155313503

About 2-[(2Z)-2-[[4-[2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12-methyl-6,6,12-trioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[4-[2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12-methyl-6,6,12-trioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 155313503) has the molecular formula C79H72F4N4O2S2 and a molecular weight of 1249.60 g/mol. Its IUPAC name is 2-[(2Z)-2-[[4-[2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12-methyl-6,6,12-trioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[4-[2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12-methyl-6,6,12-trioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 155313503
• Molecular Formula: C79H72F4N4O2S2
• Molecular Weight: 1249.60 g/mol
• Exact Mass: 1248.50
• IUPAC Name: 2-[(2Z)-2-[[4-[2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12-methyl-6,6,12-trioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: CCCCCCCCC1(C)c2cc(-c3csc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2csc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)c2)cc1C3(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C79H72F4N4O2S2/c1-5-8-11-14-17-20-27-78(4)66-32-48(50-30-54(90-46-50)34-64-74(52(42-84)43-85)60-38-70(80)72(82)40-62(60)76(64)88)23-25-56(66)58-37-69-59(36-67(58)78)57-26-24-49(33-68(57)79(69,28-21-18-15-12-9-6-2)29-22-19-16-13-10-7-3)51-31-55(91-47-51)35-65-75(53(44-86)45-87)61-39-71(81)73(83)41-63(61)77(65)89/h23-26,30-41,46-47H,5-22,27-29H2,1-4H3/b64-34-,65-35-
• InChIKey: LJFIAASGOPSBOF-ATFQXZBTSA-N
• XLogP: 22.67
• TPSA: 129.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1249.60
LogP ≤ 5	22.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[4-[2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12-methyl-6,6,12-trioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-2-[[4-[2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12-methyl-6,6,12-trioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 155313503) is 2-[(2Z)-2-[[4-[2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12-methyl-6,6,12-trioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-2-[[4-[2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12-methyl-6,6,12-trioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-2-[[4-[2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12-methyl-6,6,12-trioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCCCC1(C)c2cc(-c3csc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2csc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)c2)cc1C3(CCCCCCCC)CCCCCCCC.

What is the InChIKey of 2-[(2Z)-2-[[4-[2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12-methyl-6,6,12-trioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is LJFIAASGOPSBOF-ATFQXZBTSA-N. The full InChI is InChI=1S/C79H72F4N4O2S2/c1-5-8-11-14-17-20-27-78(4)66-32-48(50-30-54(90-46-50)34-64-74(52(42-84)43-85)60-38-70(80)72(82)40-62(60)76(64)88)23-25-56(66)58-37-69-59(36-67(58)78)57-26-24-49(33-68(57)79(69,28-21-18-15-12-9-6-2)29-22-19-16-13-10-7-3)51-31-55(91-47-51)35-65-75(53(44-86)45-87)61-39-71(81)73(83)41-63(61)77(65)89/h23-26,30-41,46-47H,5-22,27-29H2,1-4H3/b64-34-,65-35-.

What are the key properties of 2-[(2Z)-2-[[4-[2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12-methyl-6,6,12-trioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-2-[[4-[2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12-methyl-6,6,12-trioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1249.60 g/mol, XLogP of 22.67, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[4-[2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12-methyl-6,6,12-trioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 155313503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).