2-[(2Z)-2-[[5-[5-[2-[5-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C100H106N4O2S8 — CID 146514281

About 2-[(2Z)-2-[[5-[5-[2-[5-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[5-[5-[2-[5-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 146514281) has the molecular formula C100H106N4O2S8 and a molecular weight of 1652.51 g/mol. Its IUPAC name is 2-[(2Z)-2-[[5-[5-[2-[5-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[5-[5-[2-[5-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 146514281
• Molecular Formula: C100H106N4O2S8
• Molecular Weight: 1652.51 g/mol
• Exact Mass: 1650.61
• IUPAC Name: 2-[(2Z)-2-[[5-[5-[2-[5-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: CCCCCCc1cc(/C=C2\C(=O)c3ccccc3C2=C(C#N)C#N)sc1-c1cc(CCCCCC)c(-c2cc3c(-c4ccc(CC(CC)CCCC)s4)c4sc(-c5sc(-c6sc(/C=C7\C(=O)c8ccccc8C7=C(C#N)C#N)cc6CCCCCC)cc5CCCCCC)cc4c(-c4ccc(CC(CC)CCCC)s4)c3s2)s1
• InChI: InChI=1S/C100H106N4O2S8/c1-9-17-23-27-37-65-51-73(55-79-89(69(59-101)60-102)75-41-31-33-43-77(75)93(79)105)109-95(65)85-53-67(39-29-25-19-11-3)97(111-85)87-57-81-91(83-47-45-71(107-83)49-63(15-7)35-21-13-5)100-82(92(99(81)113-87)84-48-46-72(108-84)50-64(16-8)36-22-14-6)58-88(114-100)98-68(40-30-26-20-12-4)54-86(112-98)96-66(38-28-24-18-10-2)52-74(110-96)56-80-90(70(61-103)62-104)76-42-32-34-44-78(76)94(80)106/h31-34,41-48,51-58,63-64H,9-30,35-40,49-50H2,1-8H3/b79-55-,80-56-
• InChIKey: WPDGDQWUNFMQGD-YLWYWPLBSA-N
• XLogP: 32.66
• TPSA: 129.30 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 40
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1652.51
LogP ≤ 5	32.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-[[5-[5-[2-[5-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-2-[[5-[5-[2-[5-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 146514281) is 2-[(2Z)-2-[[5-[5-[2-[5-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-2-[[5-[5-[2-[5-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-2-[[5-[5-[2-[5-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCc1cc(/C=C2\C(=O)c3ccccc3C2=C(C#N)C#N)sc1-c1cc(CCCCCC)c(-c2cc3c(-c4ccc(CC(CC)CCCC)s4)c4sc(-c5sc(-c6sc(/C=C7\C(=O)c8ccccc8C7=C(C#N)C#N)cc6CCCCCC)cc5CCCCCC)cc4c(-c4ccc(CC(CC)CCCC)s4)c3s2)s1.

What is the InChIKey of 2-[(2Z)-2-[[5-[5-[2-[5-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is WPDGDQWUNFMQGD-YLWYWPLBSA-N. The full InChI is InChI=1S/C100H106N4O2S8/c1-9-17-23-27-37-65-51-73(55-79-89(69(59-101)60-102)75-41-31-33-43-77(75)93(79)105)109-95(65)85-53-67(39-29-25-19-11-3)97(111-85)87-57-81-91(83-47-45-71(107-83)49-63(15-7)35-21-13-5)100-82(92(99(81)113-87)84-48-46-72(108-84)50-64(16-8)36-22-14-6)58-88(114-100)98-68(40-30-26-20-12-4)54-86(112-98)96-66(38-28-24-18-10-2)52-74(110-96)56-80-90(70(61-103)62-104)76-42-32-34-44-78(76)94(80)106/h31-34,41-48,51-58,63-64H,9-30,35-40,49-50H2,1-8H3/b79-55-,80-56-.

What are the key properties of 2-[(2Z)-2-[[5-[5-[2-[5-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-2-[[5-[5-[2-[5-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1652.51 g/mol, XLogP of 32.66, 40 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[5-[5-[2-[5-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 146514281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).