2-[[5-(1,3-benzodithiol-2-ylidenemethyl)-2-[2-(1,3-benzodithiol-2-ylidene)-1-(4-methylphenyl)ethylidene]-1,3-dithiol-4-yl]methylidene]-1,3-benzodithiole

C35H22S8 — CID 102020168

About 2-[[5-(1,3-benzodithiol-2-ylidenemethyl)-2-[2-(1,3-benzodithiol-2-ylidene)-1-(4-methylphenyl)ethylidene]-1,3-dithiol-4-yl]methylidene]-1,3-benzodithiole

2-[[5-(1,3-benzodithiol-2-ylidenemethyl)-2-[2-(1,3-benzodithiol-2-ylidene)-1-(4-methylphenyl)ethylidene]-1,3-dithiol-4-yl]methylidene]-1,3-benzodithiole (PubChem CID 102020168) has the molecular formula C35H22S8 and a molecular weight of 699.10 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodithiol-2-ylidenemethyl)-2-[2-(1,3-benzodithiol-2-ylidene)-1-(4-methylphenyl)ethylidene]-1,3-dithiol-4-yl]methylidene]-1,3-benzodithiole.

Molecular Properties

• Compound Name: 2-[[5-(1,3-benzodithiol-2-ylidenemethyl)-2-[2-(1,3-benzodithiol-2-ylidene)-1-(4-methylphenyl)ethylidene]-1,3-dithiol-4-yl]methylidene]-1,3-benzodithiole
• PubChem CID: 102020168
• Molecular Formula: C35H22S8
• Molecular Weight: 699.10 g/mol
• Exact Mass: 697.95
• IUPAC Name: 2-[[5-(1,3-benzodithiol-2-ylidenemethyl)-2-[2-(1,3-benzodithiol-2-ylidene)-1-(4-methylphenyl)ethylidene]-1,3-dithiol-4-yl]methylidene]-1,3-benzodithiole
• SMILES: Cc1ccc(C(C=C2Sc3ccccc3S2)=C2SC(C=C3Sc4ccccc4S3)=C(C=C3Sc4ccccc4S3)S2)cc1
• InChI: InChI=1S/C35H22S8/c1-21-14-16-22(17-15-21)23(18-32-36-24-8-2-3-9-25(24)37-32)35-42-30(19-33-38-26-10-4-5-11-27(26)39-33)31(43-35)20-34-40-28-12-6-7-13-29(28)41-34/h2-20H,1H3
• InChIKey: SENZRUOASVUEDZ-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 0.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.10
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodithiol-2-ylidenemethyl)-2-[2-(1,3-benzodithiol-2-ylidene)-1-(4-methylphenyl)ethylidene]-1,3-dithiol-4-yl]methylidene]-1,3-benzodithiole?

The IUPAC name of 2-[[5-(1,3-benzodithiol-2-ylidenemethyl)-2-[2-(1,3-benzodithiol-2-ylidene)-1-(4-methylphenyl)ethylidene]-1,3-dithiol-4-yl]methylidene]-1,3-benzodithiole (CID 102020168) is 2-[[5-(1,3-benzodithiol-2-ylidenemethyl)-2-[2-(1,3-benzodithiol-2-ylidene)-1-(4-methylphenyl)ethylidene]-1,3-dithiol-4-yl]methylidene]-1,3-benzodithiole.

What is the SMILES notation for 2-[[5-(1,3-benzodithiol-2-ylidenemethyl)-2-[2-(1,3-benzodithiol-2-ylidene)-1-(4-methylphenyl)ethylidene]-1,3-dithiol-4-yl]methylidene]-1,3-benzodithiole?

The canonical SMILES for 2-[[5-(1,3-benzodithiol-2-ylidenemethyl)-2-[2-(1,3-benzodithiol-2-ylidene)-1-(4-methylphenyl)ethylidene]-1,3-dithiol-4-yl]methylidene]-1,3-benzodithiole is Cc1ccc(C(C=C2Sc3ccccc3S2)=C2SC(C=C3Sc4ccccc4S3)=C(C=C3Sc4ccccc4S3)S2)cc1.

What is the InChIKey of 2-[[5-(1,3-benzodithiol-2-ylidenemethyl)-2-[2-(1,3-benzodithiol-2-ylidene)-1-(4-methylphenyl)ethylidene]-1,3-dithiol-4-yl]methylidene]-1,3-benzodithiole?

The InChIKey is SENZRUOASVUEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22S8/c1-21-14-16-22(17-15-21)23(18-32-36-24-8-2-3-9-25(24)37-32)35-42-30(19-33-38-26-10-4-5-11-27(26)39-33)31(43-35)20-34-40-28-12-6-7-13-29(28)41-34/h2-20H,1H3.

What are the key properties of 2-[[5-(1,3-benzodithiol-2-ylidenemethyl)-2-[2-(1,3-benzodithiol-2-ylidene)-1-(4-methylphenyl)ethylidene]-1,3-dithiol-4-yl]methylidene]-1,3-benzodithiole?

2-[[5-(1,3-benzodithiol-2-ylidenemethyl)-2-[2-(1,3-benzodithiol-2-ylidene)-1-(4-methylphenyl)ethylidene]-1,3-dithiol-4-yl]methylidene]-1,3-benzodithiole has a molecular weight of 699.10 g/mol, XLogP of 13.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1,3-benzodithiol-2-ylidenemethyl)-2-[2-(1,3-benzodithiol-2-ylidene)-1-(4-methylphenyl)ethylidene]-1,3-dithiol-4-yl]methylidene]-1,3-benzodithiole is sourced from PubChem (CID 102020168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).