2-(1,3-dithiol-2-ylidene)-5-[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole

C28H12S12 — CID 177394806

IUPAC2-(1,3-dithiol-2-ylidene)-5-[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
SMILESC1=CSC(=C2SC3=C(S2)SC(=C2SC4=C(S2)SC(=c2c5ccccc5c(=C5SC=CS5)c5ccccc25)S4)S3)S1
InChIInChI=1S/C28H12S12/c1-3-7-15-13(5-1)17(19-29-9-10-30-19)14-6-2-4-8-16(14)18(15)20-33-23-24(34-20)38-27(37-23)28-39-25-26(40-28)36-22(35-25)21-31-11-12-32-21/h1-12H
InChIKeyXLWWABHLHUJVOK-UHFFFAOYSA-N
MW733.21 g/mol
LogP12.45
Rot. Bonds

About 2-(1,3-dithiol-2-ylidene)-5-[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole

2-(1,3-dithiol-2-ylidene)-5-[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole (PubChem CID 177394806) has the molecular formula C28H12S12 and a molecular weight of 733.21 g/mol. Its IUPAC name is 2-(1,3-dithiol-2-ylidene)-5-[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole.

Molecular Properties

Compound Name2-(1,3-dithiol-2-ylidene)-5-[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
PubChem CID177394806
Molecular FormulaC28H12S12
Molecular Weight733.21 g/mol
Exact Mass731.76
IUPAC Name2-(1,3-dithiol-2-ylidene)-5-[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
SMILESC1=CSC(=C2SC3=C(S2)SC(=C2SC4=C(S2)SC(=c2c5ccccc5c(=C5SC=CS5)c5ccccc25)S4)S3)S1
InChIInChI=1S/C28H12S12/c1-3-7-15-13(5-1)17(19-29-9-10-30-19)14-6-2-4-8-16(14)18(15)20-33-23-24(34-20)38-27(37-23)28-39-25-26(40-28)36-22(35-25)21-31-11-12-32-21/h1-12H
InChIKeyXLWWABHLHUJVOK-UHFFFAOYSA-N
XLogP12.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.21
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiol-2-ylidene)-5-[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole?
The IUPAC name of 2-(1,3-dithiol-2-ylidene)-5-[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole (CID 177394806) is 2-(1,3-dithiol-2-ylidene)-5-[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole.
What is the SMILES notation for 2-(1,3-dithiol-2-ylidene)-5-[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole?
The canonical SMILES for 2-(1,3-dithiol-2-ylidene)-5-[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole is C1=CSC(=C2SC3=C(S2)SC(=C2SC4=C(S2)SC(=c2c5ccccc5c(=C5SC=CS5)c5ccccc25)S4)S3)S1.
What is the InChIKey of 2-(1,3-dithiol-2-ylidene)-5-[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole?
The InChIKey is XLWWABHLHUJVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12S12/c1-3-7-15-13(5-1)17(19-29-9-10-30-19)14-6-2-4-8-16(14)18(15)20-33-23-24(34-20)38-27(37-23)28-39-25-26(40-28)36-22(35-25)21-31-11-12-32-21/h1-12H.
What are the key properties of 2-(1,3-dithiol-2-ylidene)-5-[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole?
2-(1,3-dithiol-2-ylidene)-5-[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole has a molecular weight of 733.21 g/mol, XLogP of 12.45, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiol-2-ylidene)-5-[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole is sourced from PubChem (CID 177394806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).