3-[[2-[4,5-bis[2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile

C29H23NS21 — CID 101464820

IUPAC3-[[2-[4,5-bis[2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
SMILESN#CCCSC1=CSC(=C2SC(SCCSC3=CSC(=C4SC5=C(SCCS5)S4)S3)=C(SCCSC3=CSC(=C4SC5=C(SCCS5)S4)S3)S2)S1
InChIInChI=1S/C29H23NS21/c30-2-1-3-31-15-12-40-24(43-15)27-46-18(34-6-4-32-16-13-41-25(44-16)28-48-20-21(49-28)37-9-8-36-20)19(47-27)35-7-5-33-17-14-42-26(45-17)29-50-22-23(51-29)39-11-10-38-22/h12-14H,1,3-11H2
InChIKeyXETKHALZKWHLBC-UHFFFAOYSA-N
MW1058.92 g/mol
LogP17.56
Rot. Bonds13

About 3-[[2-[4,5-bis[2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile

3-[[2-[4,5-bis[2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile (PubChem CID 101464820) has the molecular formula C29H23NS21 and a molecular weight of 1058.92 g/mol. Its IUPAC name is 3-[[2-[4,5-bis[2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[2-[4,5-bis[2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
PubChem CID101464820
Molecular FormulaC29H23NS21
Molecular Weight1058.92 g/mol
Exact Mass1056.60
IUPAC Name3-[[2-[4,5-bis[2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
SMILESN#CCCSC1=CSC(=C2SC(SCCSC3=CSC(=C4SC5=C(SCCS5)S4)S3)=C(SCCSC3=CSC(=C4SC5=C(SCCS5)S4)S3)S2)S1
InChIInChI=1S/C29H23NS21/c30-2-1-3-31-15-12-40-24(43-15)27-46-18(34-6-4-32-16-13-41-25(44-16)28-48-20-21(49-28)37-9-8-36-20)19(47-27)35-7-5-33-17-14-42-26(45-17)29-50-22-23(51-29)39-11-10-38-22/h12-14H,1,3-11H2
InChIKeyXETKHALZKWHLBC-UHFFFAOYSA-N
XLogP17.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.92
LogP ≤ 517.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-[[2-[4,5-bis[2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4,5-bis[2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[2-[4,5-bis[2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile (CID 101464820) is 3-[[2-[4,5-bis[2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[2-[4,5-bis[2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[2-[4,5-bis[2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile is N#CCCSC1=CSC(=C2SC(SCCSC3=CSC(=C4SC5=C(SCCS5)S4)S3)=C(SCCSC3=CSC(=C4SC5=C(SCCS5)S4)S3)S2)S1.
What is the InChIKey of 3-[[2-[4,5-bis[2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
The InChIKey is XETKHALZKWHLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NS21/c30-2-1-3-31-15-12-40-24(43-15)27-46-18(34-6-4-32-16-13-41-25(44-16)28-48-20-21(49-28)37-9-8-36-20)19(47-27)35-7-5-33-17-14-42-26(45-17)29-50-22-23(51-29)39-11-10-38-22/h12-14H,1,3-11H2.
What are the key properties of 3-[[2-[4,5-bis[2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
3-[[2-[4,5-bis[2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile has a molecular weight of 1058.92 g/mol, XLogP of 17.56, 13 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4,5-bis[2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 101464820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).