2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopenta-2,4-dien-1-ylethylidene]-1,3-benzodithiole;2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopentylethylidene]-1,3-benzodithiole;iron

C42H26FeS8-6 — CID 11986008

About 2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopenta-2,4-dien-1-ylethylidene]-1,3-benzodithiole;2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopentylethylidene]-1,3-benzodithiole;iron

2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopenta-2,4-dien-1-ylethylidene]-1,3-benzodithiole;2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopentylethylidene]-1,3-benzodithiole;iron (PubChem CID 11986008) has the molecular formula C42H26FeS8-6 and a molecular weight of 843.05 g/mol. Its IUPAC name is 2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopenta-2,4-dien-1-ylethylidene]-1,3-benzodithiole;2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopentylethylidene]-1,3-benzodithiole;iron.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopenta-2,4-dien-1-ylethylidene]-1,3-benzodithiole;2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopentylethylidene]-1,3-benzodithiole;iron
• PubChem CID: 11986008
• Molecular Formula: C42H26FeS8-6
• Molecular Weight: 843.05 g/mol
• Exact Mass: 841.92
• IUPAC Name: 2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopenta-2,4-dien-1-ylethylidene]-1,3-benzodithiole;2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopentylethylidene]-1,3-benzodithiole;iron
• SMILES: C(=C1Sc2ccccc2S1)C(=C1Sc2ccccc2S1)[c-]1[cH-][cH-][cH-][cH-]1.C(=C1Sc2ccccc2S1)C(=C1Sc2ccccc2S1)[c-]1cccc1.[Fe]
• InChI: InChI=1S/2C21H13S4.Fe/c2*1-2-8-14(7-1)15(21-24-18-11-5-6-12-19(18)25-21)13-20-22-16-9-3-4-10-17(16)23-20;/h2*1-13H;/q-5;-1
• InChIKey: GQVZVJHQHQQBPB-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 0.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.05
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopenta-2,4-dien-1-ylethylidene]-1,3-benzodithiole;2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopentylethylidene]-1,3-benzodithiole;iron?

The IUPAC name of 2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopenta-2,4-dien-1-ylethylidene]-1,3-benzodithiole;2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopentylethylidene]-1,3-benzodithiole;iron (CID 11986008) is 2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopenta-2,4-dien-1-ylethylidene]-1,3-benzodithiole;2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopentylethylidene]-1,3-benzodithiole;iron.

What is the SMILES notation for 2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopenta-2,4-dien-1-ylethylidene]-1,3-benzodithiole;2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopentylethylidene]-1,3-benzodithiole;iron?

The canonical SMILES for 2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopenta-2,4-dien-1-ylethylidene]-1,3-benzodithiole;2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopentylethylidene]-1,3-benzodithiole;iron is C(=C1Sc2ccccc2S1)C(=C1Sc2ccccc2S1)[c-]1[cH-][cH-][cH-][cH-]1.C(=C1Sc2ccccc2S1)C(=C1Sc2ccccc2S1)[c-]1cccc1.[Fe].

What is the InChIKey of 2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopenta-2,4-dien-1-ylethylidene]-1,3-benzodithiole;2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopentylethylidene]-1,3-benzodithiole;iron?

The InChIKey is GQVZVJHQHQQBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H13S4.Fe/c2*1-2-8-14(7-1)15(21-24-18-11-5-6-12-19(18)25-21)13-20-22-16-9-3-4-10-17(16)23-20;/h2*1-13H;/q-5;-1;.

What are the key properties of 2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopenta-2,4-dien-1-ylethylidene]-1,3-benzodithiole;2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopentylethylidene]-1,3-benzodithiole;iron?

2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopenta-2,4-dien-1-ylethylidene]-1,3-benzodithiole;2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopentylethylidene]-1,3-benzodithiole;iron has a molecular weight of 843.05 g/mol, XLogP of 15.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopenta-2,4-dien-1-ylethylidene]-1,3-benzodithiole;2-[2-(1,3-benzodithiol-2-ylidene)-1-cyclopentylethylidene]-1,3-benzodithiole;iron is sourced from PubChem (CID 11986008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).