2,6-bis[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]pyridine

C37H41NS12 — CID 132545155

IUPAC2,6-bis[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]pyridine
SMILESCCCCSC1=C(SCCCC)SC(=C2SC=C(C#Cc3cccc(C#CC4=CSC(=C5SC(SCCCC)=C(SCCCC)S5)S4)n3)S2)S1
InChIInChI=1S/C37H41NS12/c1-5-9-20-39-30-31(40-21-10-6-2)48-36(47-30)34-43-24-28(45-34)18-16-26-14-13-15-27(38-26)17-19-29-25-44-35(46-29)37-49-32(41-22-11-7-3)33(50-37)42-23-12-8-4/h13-15,24-25H,5-12,20-23H2,1-4H3
InChIKeyXHGRVDGAJKAACJ-UHFFFAOYSA-N
MW884.55 g/mol
LogP16.03
Rot. Bonds16

About 2,6-bis[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]pyridine

2,6-bis[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]pyridine (PubChem CID 132545155) has the molecular formula C37H41NS12 and a molecular weight of 884.55 g/mol. Its IUPAC name is 2,6-bis[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]pyridine.

Molecular Properties

Compound Name2,6-bis[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]pyridine
PubChem CID132545155
Molecular FormulaC37H41NS12
Molecular Weight884.55 g/mol
Exact Mass882.99
IUPAC Name2,6-bis[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]pyridine
SMILESCCCCSC1=C(SCCCC)SC(=C2SC=C(C#Cc3cccc(C#CC4=CSC(=C5SC(SCCCC)=C(SCCCC)S5)S4)n3)S2)S1
InChIInChI=1S/C37H41NS12/c1-5-9-20-39-30-31(40-21-10-6-2)48-36(47-30)34-43-24-28(45-34)18-16-26-14-13-15-27(38-26)17-19-29-25-44-35(46-29)37-49-32(41-22-11-7-3)33(50-37)42-23-12-8-4/h13-15,24-25H,5-12,20-23H2,1-4H3
InChIKeyXHGRVDGAJKAACJ-UHFFFAOYSA-N
XLogP16.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.55
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[4-[2-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]phenyl]ethynyl]-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole
CID 102302600
CID 137086436
CID 137086436
2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole
CID 102256588
2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole
CID 4231435
3-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 101253026
12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine
CID 101253027
2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
CID 15488141
2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 15198189
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
bis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene
CID 101240465
(2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole
CID 11125053
2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole
CID 11767241

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]pyridine?
The IUPAC name of 2,6-bis[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]pyridine (CID 132545155) is 2,6-bis[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]pyridine.
What is the SMILES notation for 2,6-bis[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]pyridine?
The canonical SMILES for 2,6-bis[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]pyridine is CCCCSC1=C(SCCCC)SC(=C2SC=C(C#Cc3cccc(C#CC4=CSC(=C5SC(SCCCC)=C(SCCCC)S5)S4)n3)S2)S1.
What is the InChIKey of 2,6-bis[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]pyridine?
The InChIKey is XHGRVDGAJKAACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NS12/c1-5-9-20-39-30-31(40-21-10-6-2)48-36(47-30)34-43-24-28(45-34)18-16-26-14-13-15-27(38-26)17-19-29-25-44-35(46-29)37-49-32(41-22-11-7-3)33(50-37)42-23-12-8-4/h13-15,24-25H,5-12,20-23H2,1-4H3.
What are the key properties of 2,6-bis[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]pyridine?
2,6-bis[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]pyridine has a molecular weight of 884.55 g/mol, XLogP of 16.03, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]pyridine is sourced from PubChem (CID 132545155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).