2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole

C34H52S12 — CID 15198189

About 2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole

2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole (PubChem CID 15198189) has the molecular formula C34H52S12 and a molecular weight of 845.59 g/mol. Its IUPAC name is 2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole.

Molecular Properties

• Compound Name: 2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
• PubChem CID: 15198189
• Molecular Formula: C34H52S12
• Molecular Weight: 845.59 g/mol
• Exact Mass: 844.07
• IUPAC Name: 2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
• SMILES: CCCCCCSC1=C(SCCCCCC)SC(=C2SC3=C(S2)SC(=C2SC(SCCCCCC)=C(SCCCCCC)S2)S3)S1
• InChI: InChI=1S/C34H52S12/c1-5-9-13-17-21-35-25-26(36-22-18-14-10-6-2)40-29(39-25)31-43-33-34(44-31)46-32(45-33)30-41-27(37-23-19-15-11-7-3)28(42-30)38-24-20-16-12-8-4/h5-24H2,1-4H3
• InChIKey: PJVFCYQCHKSBDZ-UHFFFAOYSA-N
• XLogP: 17.79
• TPSA: 0.00 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.59
LogP ≤ 5	17.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole?

The IUPAC name of 2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole (CID 15198189) is 2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole.

What is the SMILES notation for 2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole?

The canonical SMILES for 2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole is CCCCCCSC1=C(SCCCCCC)SC(=C2SC3=C(S2)SC(=C2SC(SCCCCCC)=C(SCCCCCC)S2)S3)S1.

What is the InChIKey of 2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole?

The InChIKey is PJVFCYQCHKSBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52S12/c1-5-9-13-17-21-35-25-26(36-22-18-14-10-6-2)40-29(39-25)31-43-33-34(44-31)46-32(45-33)30-41-27(37-23-19-15-11-7-3)28(42-30)38-24-20-16-12-8-4/h5-24H2,1-4H3.

What are the key properties of 2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole?

2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole has a molecular weight of 845.59 g/mol, XLogP of 17.79, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole is sourced from PubChem (CID 15198189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).