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

C30H26S12 — CID 102302600

IUPAC2-[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
SMILESCCSC1=C(SCC)SC(=C2SC=C(C#Cc3ccc(C#CC4=CSC(=C5SC(SCC)=C(SCC)S5)S4)cc3)S2)S1
InChIInChI=1S/C30H26S12/c1-5-31-23-24(32-6-2)40-29(39-23)27-35-17-21(37-27)15-13-19-9-11-20(12-10-19)14-16-22-18-36-28(38-22)30-41-25(33-7-3)26(42-30)34-8-4/h9-12,17-18H,5-8H2,1-4H3
InChIKeyDCIKJHZGSCKPAD-UHFFFAOYSA-N
MW771.34 g/mol
LogP13.51
Rot. Bonds8

About 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

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 (PubChem CID 102302600) has the molecular formula C30H26S12 and a molecular weight of 771.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID102302600
Molecular FormulaC30H26S12
Molecular Weight771.34 g/mol
Exact Mass769.87
IUPAC Name2-[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
SMILESCCSC1=C(SCC)SC(=C2SC=C(C#Cc3ccc(C#CC4=CSC(=C5SC(SCC)=C(SCC)S5)S4)cc3)S2)S1
InChIInChI=1S/C30H26S12/c1-5-31-23-24(32-6-2)40-29(39-23)27-35-17-21(37-27)15-13-19-9-11-20(12-10-19)14-16-22-18-36-28(38-22)30-41-25(33-7-3)26(42-30)34-8-4/h9-12,17-18H,5-8H2,1-4H3
InChIKeyDCIKJHZGSCKPAD-UHFFFAOYSA-N
XLogP13.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.34
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCSC1=C(SCC)SC(=C2SC=C(C#Cc3ccc(C#CC4=CSC(=C5SC(SCC)=C(SCC)S5)S4)cc3)S2)S1.
What is the InChIKey of 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?
The InChIKey is DCIKJHZGSCKPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26S12/c1-5-31-23-24(32-6-2)40-29(39-23)27-35-17-21(37-27)15-13-19-9-11-20(12-10-19)14-16-22-18-36-28(38-22)30-41-25(33-7-3)26(42-30)34-8-4/h9-12,17-18H,5-8H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 771.34 g/mol, XLogP of 13.51, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102302600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).