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

C108H134N4O2S6 — CID 146514280

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

2-[(2Z)-2-[[5-[4,8-bis[5-(2-decyldodecyl)thiophen-2-yl]-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 146514280) has the molecular formula C108H134N4O2S6 and a molecular weight of 1712.69 g/mol. Its IUPAC name is 2-[(2Z)-2-[[5-[4,8-bis[5-(2-decyldodecyl)thiophen-2-yl]-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[5-[4,8-bis[5-(2-decyldodecyl)thiophen-2-yl]-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 146514280
• Molecular Formula: C108H134N4O2S6
• Molecular Weight: 1712.69 g/mol
• Exact Mass: 1710.88
• IUPAC Name: 2-[(2Z)-2-[[5-[4,8-bis[5-(2-decyldodecyl)thiophen-2-yl]-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: CCCCCCCCCCC(CCCCCCCCCC)Cc1ccc(-c2c3cc(-c4sc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)cc4CCCCCC)sc3c(-c3ccc(CC(CCCCCCCCCC)CCCCCCCCCC)s3)c3cc(-c4sc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)cc4CCCCCC)sc23)s1
• InChI: InChI=1S/C108H134N4O2S6/c1-7-13-19-25-29-33-37-41-51-77(52-42-38-34-30-26-20-14-8-2)65-83-61-63-95(115-83)101-93-71-97(105-79(55-45-23-17-11-5)67-85(117-105)69-91-99(81(73-109)74-110)87-57-47-49-59-89(87)103(91)113)120-108(93)102(96-64-62-84(116-96)66-78(53-43-39-35-31-27-21-15-9-3)54-44-40-36-32-28-22-16-10-4)94-72-98(119-107(94)101)106-80(56-46-24-18-12-6)68-86(118-106)70-92-100(82(75-111)76-112)88-58-48-50-60-90(88)104(92)114/h47-50,57-64,67-72,77-78H,7-46,51-56,65-66H2,1-6H3/b91-69-,92-70-
• InChIKey: MLXNYIBVPNIZRM-JHIVTBBHSA-N
• XLogP: 35.88
• TPSA: 129.30 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 56
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1712.69
LogP ≤ 5	35.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 2-[(2Z)-2-[[5-[4,8-bis[5-(2-decyldodecyl)thiophen-2-yl]-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 146514280) is 2-[(2Z)-2-[[5-[4,8-bis[5-(2-decyldodecyl)thiophen-2-yl]-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[(2Z)-2-[[5-[4,8-bis[5-(2-decyldodecyl)thiophen-2-yl]-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCCCCCC(CCCCCCCCCC)Cc1ccc(-c2c3cc(-c4sc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)cc4CCCCCC)sc3c(-c3ccc(CC(CCCCCCCCCC)CCCCCCCCCC)s3)c3cc(-c4sc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)cc4CCCCCC)sc23)s1.

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

The InChIKey is MLXNYIBVPNIZRM-JHIVTBBHSA-N. The full InChI is InChI=1S/C108H134N4O2S6/c1-7-13-19-25-29-33-37-41-51-77(52-42-38-34-30-26-20-14-8-2)65-83-61-63-95(115-83)101-93-71-97(105-79(55-45-23-17-11-5)67-85(117-105)69-91-99(81(73-109)74-110)87-57-47-49-59-89(87)103(91)113)120-108(93)102(96-64-62-84(116-96)66-78(53-43-39-35-31-27-21-15-9-3)54-44-40-36-32-28-22-16-10-4)94-72-98(119-107(94)101)106-80(56-46-24-18-12-6)68-86(118-106)70-92-100(82(75-111)76-112)88-58-48-50-60-90(88)104(92)114/h47-50,57-64,67-72,77-78H,7-46,51-56,65-66H2,1-6H3/b91-69-,92-70-.

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

2-[(2Z)-2-[[5-[4,8-bis[5-(2-decyldodecyl)thiophen-2-yl]-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1712.69 g/mol, XLogP of 35.88, 56 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[5-[4,8-bis[5-(2-decyldodecyl)thiophen-2-yl]-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 146514280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).