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

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

2-[(2Z)-2-[[5-[2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-4-dodecylthiophen-2-yl]-4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-3-dodecylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 146514248) has the molecular formula C88H94N4O2S6 and a molecular weight of 1432.15 g/mol. Its IUPAC name is 2-[(2Z)-2-[[5-[2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-4-dodecylthiophen-2-yl]-4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-3-dodecylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name	2-[(2Z)-2-[[5-[2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-4-dodecylthiophen-2-yl]-4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-3-dodecylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID	146514248
Molecular Formula	C88H94N4O2S6
Molecular Weight	1432.15 g/mol
Exact Mass	1430.57
IUPAC Name	2-[(2Z)-2-[[5-[2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-4-dodecylthiophen-2-yl]-4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-3-dodecylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILES	CCCCCCCCCCCCc1cc(-c2cc3c(-c4ccc(CCCCCC)s4)c4sc(-c5cc(CCCCCCCCCCCC)c(/C=C6\C(=O)c7ccccc7C6=C(C#N)C#N)s5)cc4c(-c4ccc(CCCCCC)s4)c3s2)sc1/C=C1\C(=O)c2ccccc2C1=C(C#N)C#N
InChI	InChI=1S/C88H94N4O2S6/c1-5-9-13-17-19-21-23-25-27-29-37-59-49-77(97-75(59)51-69-81(61(55-89)56-90)65-41-33-35-43-67(65)85(69)93)79-53-71-83(73-47-45-63(95-73)39-31-15-11-7-3)88-72(84(87(71)99-79)74-48-46-64(96-74)40-32-16-12-8-4)54-80(100-88)78-50-60(38-30-28-26-24-22-20-18-14-10-6-2)76(98-78)52-70-82(62(57-91)58-92)66-42-34-36-44-68(66)86(70)94/h33-36,41-54H,5-32,37-40H2,1-4H3/b69-51-,70-52-
InChIKey	VVTRDOUNGXBPNS-AUMIHMCISA-N
XLogP	28.36
TPSA	129.30 Å²
H-Bond Donors
H-Bond Acceptors	12
Rotatable Bonds	38
Heavy Atoms	100
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.15
LogP ≤ 5	28.36
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[(2Z)-2-[[5-[2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-4-dodecylthiophen-2-yl]-4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-3-dodecylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 146514248) is 2-[(2Z)-2-[[5-[2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-4-dodecylthiophen-2-yl]-4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-3-dodecylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[(2Z)-2-[[5-[2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-4-dodecylthiophen-2-yl]-4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-3-dodecylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCCCCCCCc1cc(-c2cc3c(-c4ccc(CCCCCC)s4)c4sc(-c5cc(CCCCCCCCCCCC)c(/C=C6\C(=O)c7ccccc7C6=C(C#N)C#N)s5)cc4c(-c4ccc(CCCCCC)s4)c3s2)sc1/C=C1\C(=O)c2ccccc2C1=C(C#N)C#N.

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

The InChIKey is VVTRDOUNGXBPNS-AUMIHMCISA-N. The full InChI is InChI=1S/C88H94N4O2S6/c1-5-9-13-17-19-21-23-25-27-29-37-59-49-77(97-75(59)51-69-81(61(55-89)56-90)65-41-33-35-43-67(65)85(69)93)79-53-71-83(73-47-45-63(95-73)39-31-15-11-7-3)88-72(84(87(71)99-79)74-48-46-64(96-74)40-32-16-12-8-4)54-80(100-88)78-50-60(38-30-28-26-24-22-20-18-14-10-6-2)76(98-78)52-70-82(62(57-91)58-92)66-42-34-36-44-68(66)86(70)94/h33-36,41-54H,5-32,37-40H2,1-4H3/b69-51-,70-52-.

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

Where does this data come from?

All data for 2-[(2Z)-2-[[5-[2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-4-dodecylthiophen-2-yl]-4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-3-dodecylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 146514248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).