2-[(1Z)-1-[(1Z)-1-[(1Z)-1-[(3Z)-3-[(3E)-3-[5,5-bis(butoxymethyl)-3-(dicyanomethylidene)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]propanedinitrile

C108H156N4O12S6 — CID 177443914

About 2-[(1Z)-1-[(1Z)-1-[(1Z)-1-[(3Z)-3-[(3E)-3-[5,5-bis(butoxymethyl)-3-(dicyanomethylidene)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]propanedinitrile

2-[(1Z)-1-[(1Z)-1-[(1Z)-1-[(3Z)-3-[(3E)-3-[5,5-bis(butoxymethyl)-3-(dicyanomethylidene)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]propanedinitrile (PubChem CID 177443914) has the molecular formula C108H156N4O12S6 and a molecular weight of 1894.85 g/mol. Its IUPAC name is 2-[(1Z)-1-[(1Z)-1-[(1Z)-1-[(3Z)-3-[(3E)-3-[5,5-bis(butoxymethyl)-3-(dicyanomethylidene)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(1Z)-1-[(1Z)-1-[(1Z)-1-[(3Z)-3-[(3E)-3-[5,5-bis(butoxymethyl)-3-(dicyanomethylidene)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]propanedinitrile
• PubChem CID: 177443914
• Molecular Formula: C108H156N4O12S6
• Molecular Weight: 1894.85 g/mol
• Exact Mass: 1893.00
• IUPAC Name: 2-[(1Z)-1-[(1Z)-1-[(1Z)-1-[(3Z)-3-[(3E)-3-[5,5-bis(butoxymethyl)-3-(dicyanomethylidene)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]propanedinitrile
• SMILES: CCCCOCC1(COCCCC)Cc2c(/c(=c3/s/c(=c4\s/c(=c5\s/c(=c6\s/c(=c7/sc(=C(C#N)C#N)c8c7CC(COCCCC)(COCCCC)C8)c7c6CC(COCCCC)(COCCCC)C7)c6c5CC(COCCCC)(COCCCC)C6)c5c4CC(COCCCC)(COCCCC)C5)c4c3CC(COCCCC)(COCCCC)C4)sc2=C(C#N)C#N)C1
• InChI: InChI=1S/C108H156N4O12S6/c1-13-25-37-113-65-103(66-114-38-26-14-2)49-79-81(51-103)93(125-91(79)77(61-109)62-110)95-83-53-105(69-117-41-29-17-5,70-118-42-30-18-6)55-85(83)97(127-95)99-87-57-107(73-121-45-33-21-9,74-122-46-34-22-10)59-89(87)101(129-99)102-90-60-108(75-123-47-35-23-11,76-124-48-36-24-12)58-88(90)100(130-102)98-86-56-106(71-119-43-31-19-7,72-120-44-32-20-8)54-84(86)96(128-98)94-82-52-104(67-115-39-27-15-3,68-116-40-28-16-4)50-80(82)92(126-94)78(63-111)64-112/h13-60,65-76H2,1-12H3/b95-93-,96-94+,99-97-,100-98-,102-101-
• InChIKey: IULAMKJCNUQVRG-AORBOBRFSA-N
• XLogP: 23.20
• TPSA: 205.92 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 60
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1894.85
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1-[(1Z)-1-[(1Z)-1-[(3Z)-3-[(3E)-3-[5,5-bis(butoxymethyl)-3-(dicyanomethylidene)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]propanedinitrile?

The IUPAC name of 2-[(1Z)-1-[(1Z)-1-[(1Z)-1-[(3Z)-3-[(3E)-3-[5,5-bis(butoxymethyl)-3-(dicyanomethylidene)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]propanedinitrile (CID 177443914) is 2-[(1Z)-1-[(1Z)-1-[(1Z)-1-[(3Z)-3-[(3E)-3-[5,5-bis(butoxymethyl)-3-(dicyanomethylidene)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(1Z)-1-[(1Z)-1-[(1Z)-1-[(3Z)-3-[(3E)-3-[5,5-bis(butoxymethyl)-3-(dicyanomethylidene)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]propanedinitrile?

The canonical SMILES for 2-[(1Z)-1-[(1Z)-1-[(1Z)-1-[(3Z)-3-[(3E)-3-[5,5-bis(butoxymethyl)-3-(dicyanomethylidene)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]propanedinitrile is CCCCOCC1(COCCCC)Cc2c(/c(=c3/s/c(=c4\s/c(=c5\s/c(=c6\s/c(=c7/sc(=C(C#N)C#N)c8c7CC(COCCCC)(COCCCC)C8)c7c6CC(COCCCC)(COCCCC)C7)c6c5CC(COCCCC)(COCCCC)C6)c5c4CC(COCCCC)(COCCCC)C5)c4c3CC(COCCCC)(COCCCC)C4)sc2=C(C#N)C#N)C1.

What is the InChIKey of 2-[(1Z)-1-[(1Z)-1-[(1Z)-1-[(3Z)-3-[(3E)-3-[5,5-bis(butoxymethyl)-3-(dicyanomethylidene)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]propanedinitrile?

The InChIKey is IULAMKJCNUQVRG-AORBOBRFSA-N. The full InChI is InChI=1S/C108H156N4O12S6/c1-13-25-37-113-65-103(66-114-38-26-14-2)49-79-81(51-103)93(125-91(79)77(61-109)62-110)95-83-53-105(69-117-41-29-17-5,70-118-42-30-18-6)55-85(83)97(127-95)99-87-57-107(73-121-45-33-21-9,74-122-46-34-22-10)59-89(87)101(129-99)102-90-60-108(75-123-47-35-23-11,76-124-48-36-24-12)58-88(90)100(130-102)98-86-56-106(71-119-43-31-19-7,72-120-44-32-20-8)54-84(86)96(128-98)94-82-52-104(67-115-39-27-15-3,68-116-40-28-16-4)50-80(82)92(126-94)78(63-111)64-112/h13-60,65-76H2,1-12H3/b95-93-,96-94+,99-97-,100-98-,102-101-.

What are the key properties of 2-[(1Z)-1-[(1Z)-1-[(1Z)-1-[(3Z)-3-[(3E)-3-[5,5-bis(butoxymethyl)-3-(dicyanomethylidene)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]propanedinitrile?

2-[(1Z)-1-[(1Z)-1-[(1Z)-1-[(3Z)-3-[(3E)-3-[5,5-bis(butoxymethyl)-3-(dicyanomethylidene)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]propanedinitrile has a molecular weight of 1894.85 g/mol, XLogP of 23.20, 60 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1Z)-1-[(1Z)-1-[(1Z)-1-[(3Z)-3-[(3E)-3-[5,5-bis(butoxymethyl)-3-(dicyanomethylidene)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]-5,5-bis(butoxymethyl)-4,6-dihydrocyclopenta[c]thiophen-3-ylidene]propanedinitrile is sourced from PubChem (CID 177443914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).