2-[4-[(1E,3E)-4-[3,5-bis[(1E,3E)-4-[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1,3-dithiol-2-ylidene]-4,5-bis(dodecylsulfanyl)-1,3-dithiole

C108H168S18 — CID 15488148

IUPAC2-[4-[(1E,3E)-4-[3,5-bis[(1E,3E)-4-[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1,3-dithiol-2-ylidene]-4,5-bis(dodecylsulfanyl)-1,3-dithiole
SMILESCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCC)SC(=C2SC=C(/C=C/C=C/c3cc(/C=C/C=C/C4=CSC(=C5SC(SCCCCCCCCCCCC)=C(SCCCCCCCCCCCC)S5)S4)cc(/C=C/C=C/C4=CSC(=C5SC(SCCCCCCCCCCCC)=C(SCCCCCCCCCCCC)S5)S4)c3)S2)S1
InChIInChI=1S/C108H168S18/c1-7-13-19-25-31-37-43-49-55-67-79-109-97-98(110-80-68-56-50-44-38-32-26-20-14-8-2)122-106(121-97)103-115-88-94(118-103)76-64-61-73-91-85-92(74-62-65-77-95-89-116-104(119-95)107-123-99(111-81-69-57-51-45-39-33-27-21-15-9-3)100(124-107)112-82-70-58-52-46-40-34-28-22-16-10-4)87-93(86-91)75-63-66-78-96-90-117-105(120-96)108-125-101(113-83-71-59-53-47-41-35-29-23-17-11-5)102(126-108)114-84-72-60-54-48-42-36-30-24-18-12-6/h61-66,73-78,85-90H,7-60,67-72,79-84H2,1-6H3/b73-61+,74-62+,75-63+,76-64+,77-65+,78-66+
InChIKeyZEXCCVFUTXUFGN-YCYRNPKBSA-N
MW2043.74 g/mol
LogP46.48
Rot. Bonds81

About 2-[4-[(1E,3E)-4-[3,5-bis[(1E,3E)-4-[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1,3-dithiol-2-ylidene]-4,5-bis(dodecylsulfanyl)-1,3-dithiole

2-[4-[(1E,3E)-4-[3,5-bis[(1E,3E)-4-[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1,3-dithiol-2-ylidene]-4,5-bis(dodecylsulfanyl)-1,3-dithiole (PubChem CID 15488148) has the molecular formula C108H168S18 and a molecular weight of 2043.74 g/mol. Its IUPAC name is 2-[4-[(1E,3E)-4-[3,5-bis[(1E,3E)-4-[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1,3-dithiol-2-ylidene]-4,5-bis(dodecylsulfanyl)-1,3-dithiole.

Molecular Properties

Compound Name2-[4-[(1E,3E)-4-[3,5-bis[(1E,3E)-4-[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1,3-dithiol-2-ylidene]-4,5-bis(dodecylsulfanyl)-1,3-dithiole
PubChem CID15488148
Molecular FormulaC108H168S18
Molecular Weight2043.74 g/mol
Exact Mass2040.81
IUPAC Name2-[4-[(1E,3E)-4-[3,5-bis[(1E,3E)-4-[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1,3-dithiol-2-ylidene]-4,5-bis(dodecylsulfanyl)-1,3-dithiole
SMILESCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCC)SC(=C2SC=C(/C=C/C=C/c3cc(/C=C/C=C/C4=CSC(=C5SC(SCCCCCCCCCCCC)=C(SCCCCCCCCCCCC)S5)S4)cc(/C=C/C=C/C4=CSC(=C5SC(SCCCCCCCCCCCC)=C(SCCCCCCCCCCCC)S5)S4)c3)S2)S1
InChIInChI=1S/C108H168S18/c1-7-13-19-25-31-37-43-49-55-67-79-109-97-98(110-80-68-56-50-44-38-32-26-20-14-8-2)122-106(121-97)103-115-88-94(118-103)76-64-61-73-91-85-92(74-62-65-77-95-89-116-104(119-95)107-123-99(111-81-69-57-51-45-39-33-27-21-15-9-3)100(124-107)112-82-70-58-52-46-40-34-28-22-16-10-4)87-93(86-91)75-63-66-78-96-90-117-105(120-96)108-125-101(113-83-71-59-53-47-41-35-29-23-17-11-5)102(126-108)114-84-72-60-54-48-42-36-30-24-18-12-6/h61-66,73-78,85-90H,7-60,67-72,79-84H2,1-6H3/b73-61+,74-62+,75-63+,76-64+,77-65+,78-66+
InChIKeyZEXCCVFUTXUFGN-YCYRNPKBSA-N
XLogP46.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds81
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002043.74
LogP ≤ 546.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[4-[(1E,3E)-4-[3,5-bis[(1E,3E)-4-[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1,3-dithiol-2-ylidene]-4,5-bis(dodecylsulfanyl)-1,3-dithiole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1E,3E)-4-[3,5-bis[(1E,3E)-4-[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1,3-dithiol-2-ylidene]-4,5-bis(dodecylsulfanyl)-1,3-dithiole?
The IUPAC name of 2-[4-[(1E,3E)-4-[3,5-bis[(1E,3E)-4-[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1,3-dithiol-2-ylidene]-4,5-bis(dodecylsulfanyl)-1,3-dithiole (CID 15488148) is 2-[4-[(1E,3E)-4-[3,5-bis[(1E,3E)-4-[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1,3-dithiol-2-ylidene]-4,5-bis(dodecylsulfanyl)-1,3-dithiole.
What is the SMILES notation for 2-[4-[(1E,3E)-4-[3,5-bis[(1E,3E)-4-[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1,3-dithiol-2-ylidene]-4,5-bis(dodecylsulfanyl)-1,3-dithiole?
The canonical SMILES for 2-[4-[(1E,3E)-4-[3,5-bis[(1E,3E)-4-[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1,3-dithiol-2-ylidene]-4,5-bis(dodecylsulfanyl)-1,3-dithiole is CCCCCCCCCCCCSC1=C(SCCCCCCCCCCCC)SC(=C2SC=C(/C=C/C=C/c3cc(/C=C/C=C/C4=CSC(=C5SC(SCCCCCCCCCCCC)=C(SCCCCCCCCCCCC)S5)S4)cc(/C=C/C=C/C4=CSC(=C5SC(SCCCCCCCCCCCC)=C(SCCCCCCCCCCCC)S5)S4)c3)S2)S1.
What is the InChIKey of 2-[4-[(1E,3E)-4-[3,5-bis[(1E,3E)-4-[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1,3-dithiol-2-ylidene]-4,5-bis(dodecylsulfanyl)-1,3-dithiole?
The InChIKey is ZEXCCVFUTXUFGN-YCYRNPKBSA-N. The full InChI is InChI=1S/C108H168S18/c1-7-13-19-25-31-37-43-49-55-67-79-109-97-98(110-80-68-56-50-44-38-32-26-20-14-8-2)122-106(121-97)103-115-88-94(118-103)76-64-61-73-91-85-92(74-62-65-77-95-89-116-104(119-95)107-123-99(111-81-69-57-51-45-39-33-27-21-15-9-3)100(124-107)112-82-70-58-52-46-40-34-28-22-16-10-4)87-93(86-91)75-63-66-78-96-90-117-105(120-96)108-125-101(113-83-71-59-53-47-41-35-29-23-17-11-5)102(126-108)114-84-72-60-54-48-42-36-30-24-18-12-6/h61-66,73-78,85-90H,7-60,67-72,79-84H2,1-6H3/b73-61+,74-62+,75-63+,76-64+,77-65+,78-66+.
What are the key properties of 2-[4-[(1E,3E)-4-[3,5-bis[(1E,3E)-4-[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1,3-dithiol-2-ylidene]-4,5-bis(dodecylsulfanyl)-1,3-dithiole?
2-[4-[(1E,3E)-4-[3,5-bis[(1E,3E)-4-[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1,3-dithiol-2-ylidene]-4,5-bis(dodecylsulfanyl)-1,3-dithiole has a molecular weight of 2043.74 g/mol, XLogP of 46.48, 81 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1E,3E)-4-[3,5-bis[(1E,3E)-4-[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1,3-dithiol-2-ylidene]-4,5-bis(dodecylsulfanyl)-1,3-dithiole is sourced from PubChem (CID 15488148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).