2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-5-iodo-1,3-dithiole

C104H126I2S27 — CID 102302582

About 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-5-iodo-1,3-dithiole

2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-5-iodo-1,3-dithiole (PubChem CID 102302582) has the molecular formula C104H126I2S27 and a molecular weight of 2495.77 g/mol. Its IUPAC name is 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-5-iodo-1,3-dithiole.

Molecular Properties

• Compound Name: 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-5-iodo-1,3-dithiole
• PubChem CID: 102302582
• Molecular Formula: C104H126I2S27
• Molecular Weight: 2495.77 g/mol
• Exact Mass: 2492.04
• IUPAC Name: 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-5-iodo-1,3-dithiole
• SMILES: CCCCSC1=C(SCCCC)SC(=C2SC(I)=C(C#Cc3sc(C#CC4=C(C#Cc5sc(C#CC6=C(C#Cc7sc(C#CC8=C(I)SC(=C9SC(SCCCC)=C(SCCCC)S9)S8)c(CCCC)c7CCCC)SC(=C7SC(SCCCC)=C(SCCCC)S7)S6)c(CCCC)c5CCCC)SC(=C5SC(SCCCC)=C(SCCCC)S5)S4)c(CCCC)c3CCCC)S2)S1
• InChI: InChI=1S/C104H126I2S27/c1-15-29-43-69-70(44-30-16-2)76(50-56-82-84(121-98(119-82)102-128-91(109-63-37-23-9)92(129-102)110-64-38-24-10)58-52-78-72(46-32-18-4)74(48-34-20-6)80(117-78)54-60-86-88(106)125-100(123-86)104-132-95(113-67-41-27-13)96(133-104)114-68-42-28-14)115-75(69)49-55-81-83(120-97(118-81)101-126-89(107-61-35-21-7)90(127-101)108-62-36-22-8)57-51-77-71(45-31-17-3)73(47-33-19-5)79(116-77)53-59-85-87(105)124-99(122-85)103-130-93(111-65-39-25-11)94(131-103)112-66-40-26-12/h15-48,61-68H2,1-14H3
• InChIKey: BYLUJNDVEUNLLT-UHFFFAOYSA-N
• XLogP: 44.19
• TPSA: 0.00 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 50
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2495.77
LogP ≤ 5	44.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-5-iodo-1,3-dithiole?

The IUPAC name of 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-5-iodo-1,3-dithiole (CID 102302582) is 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-5-iodo-1,3-dithiole.

What is the SMILES notation for 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-5-iodo-1,3-dithiole?

The canonical SMILES for 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-5-iodo-1,3-dithiole is CCCCSC1=C(SCCCC)SC(=C2SC(I)=C(C#Cc3sc(C#CC4=C(C#Cc5sc(C#CC6=C(C#Cc7sc(C#CC8=C(I)SC(=C9SC(SCCCC)=C(SCCCC)S9)S8)c(CCCC)c7CCCC)SC(=C7SC(SCCCC)=C(SCCCC)S7)S6)c(CCCC)c5CCCC)SC(=C5SC(SCCCC)=C(SCCCC)S5)S4)c(CCCC)c3CCCC)S2)S1.

What is the InChIKey of 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-5-iodo-1,3-dithiole?

The InChIKey is BYLUJNDVEUNLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H126I2S27/c1-15-29-43-69-70(44-30-16-2)76(50-56-82-84(121-98(119-82)102-128-91(109-63-37-23-9)92(129-102)110-64-38-24-10)58-52-78-72(46-32-18-4)74(48-34-20-6)80(117-78)54-60-86-88(106)125-100(123-86)104-132-95(113-67-41-27-13)96(133-104)114-68-42-28-14)115-75(69)49-55-81-83(120-97(118-81)101-126-89(107-61-35-21-7)90(127-101)108-62-36-22-8)57-51-77-71(45-31-17-3)73(47-33-19-5)79(116-77)53-59-85-87(105)124-99(122-85)103-130-93(111-65-39-25-11)94(131-103)112-66-40-26-12/h15-48,61-68H2,1-14H3.

What are the key properties of 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-5-iodo-1,3-dithiole?

2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-5-iodo-1,3-dithiole has a molecular weight of 2495.77 g/mol, XLogP of 44.19, 50 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-5-iodo-1,3-dithiole is sourced from PubChem (CID 102302582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).