2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole

C56H74S12 — CID 102272090

IUPAC2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole
SMILESCCCCCCCCSC1=C(SCCCCCCCC)SC(=C2Sc3ccc(C#CC#Cc4ccc5c(c4)SC(=C4SC(SCCCCCCCC)=C(SCCCCCCCC)S4)S5)cc3S2)S1
InChIInChI=1S/C56H74S12/c1-5-9-13-17-21-27-37-57-49-50(58-38-28-22-18-14-10-6-2)66-55(65-49)53-61-45-35-33-43(41-47(45)63-53)31-25-26-32-44-34-36-46-48(42-44)64-54(62-46)56-67-51(59-39-29-23-19-15-11-7-3)52(68-56)60-40-30-24-20-16-12-8-4/h33-36,41-42H,5-24,27-30,37-40H2,1-4H3
InChIKeyGADNLNVPOFGVAE-UHFFFAOYSA-N
MW1132.01 g/mol
LogP23.33
Rot. Bonds32

About 2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole

2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole (PubChem CID 102272090) has the molecular formula C56H74S12 and a molecular weight of 1132.01 g/mol. Its IUPAC name is 2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole.

Molecular Properties

Compound Name2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole
PubChem CID102272090
Molecular FormulaC56H74S12
Molecular Weight1132.01 g/mol
Exact Mass1130.24
IUPAC Name2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole
SMILESCCCCCCCCSC1=C(SCCCCCCCC)SC(=C2Sc3ccc(C#CC#Cc4ccc5c(c4)SC(=C4SC(SCCCCCCCC)=C(SCCCCCCCC)S4)S5)cc3S2)S1
InChIInChI=1S/C56H74S12/c1-5-9-13-17-21-27-37-57-49-50(58-38-28-22-18-14-10-6-2)66-55(65-49)53-61-45-35-33-43(41-47(45)63-53)31-25-26-32-44-34-36-46-48(42-44)64-54(62-46)56-67-51(59-39-29-23-19-15-11-7-3)52(68-56)60-40-30-24-20-16-12-8-4/h33-36,41-42H,5-24,27-30,37-40H2,1-4H3
InChIKeyGADNLNVPOFGVAE-UHFFFAOYSA-N
XLogP23.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.01
LogP ≤ 523.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole with MolForge

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Related Compounds

bis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene
CID 101240465
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
2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 15198189
1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 177499514
2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole
CID 71441128
2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
CID 15488141
2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
CID 177460538
3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 102143834
2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione
CID 102046326
azane;2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole;4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile;4-iodobenzonitrile;phosphane
CID 158981286
2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one
CID 101155521

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole?
The IUPAC name of 2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole (CID 102272090) is 2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole.
What is the SMILES notation for 2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole?
The canonical SMILES for 2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole is CCCCCCCCSC1=C(SCCCCCCCC)SC(=C2Sc3ccc(C#CC#Cc4ccc5c(c4)SC(=C4SC(SCCCCCCCC)=C(SCCCCCCCC)S4)S5)cc3S2)S1.
What is the InChIKey of 2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole?
The InChIKey is GADNLNVPOFGVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H74S12/c1-5-9-13-17-21-27-37-57-49-50(58-38-28-22-18-14-10-6-2)66-55(65-49)53-61-45-35-33-43(41-47(45)63-53)31-25-26-32-44-34-36-46-48(42-44)64-54(62-46)56-67-51(59-39-29-23-19-15-11-7-3)52(68-56)60-40-30-24-20-16-12-8-4/h33-36,41-42H,5-24,27-30,37-40H2,1-4H3.
What are the key properties of 2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole?
2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole has a molecular weight of 1132.01 g/mol, XLogP of 23.33, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole is sourced from PubChem (CID 102272090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).