(2Z)-2-[4-[4-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-phenyl-1,3-dithiol-2-ylidene]-4-methyl-5-phenyl-1,3-dithiole

C40H44S6 — CID 58225654

About (2Z)-2-[4-[4-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-phenyl-1,3-dithiol-2-ylidene]-4-methyl-5-phenyl-1,3-dithiole

(2Z)-2-[4-[4-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-phenyl-1,3-dithiol-2-ylidene]-4-methyl-5-phenyl-1,3-dithiole (PubChem CID 58225654) has the molecular formula C40H44S6 and a molecular weight of 717.19 g/mol. Its IUPAC name is (2Z)-2-[4-[4-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-phenyl-1,3-dithiol-2-ylidene]-4-methyl-5-phenyl-1,3-dithiole.

Molecular Properties

• Compound Name: (2Z)-2-[4-[4-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-phenyl-1,3-dithiol-2-ylidene]-4-methyl-5-phenyl-1,3-dithiole
• PubChem CID: 58225654
• Molecular Formula: C40H44S6
• Molecular Weight: 717.19 g/mol
• Exact Mass: 716.18
• IUPAC Name: (2Z)-2-[4-[4-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-phenyl-1,3-dithiol-2-ylidene]-4-methyl-5-phenyl-1,3-dithiole
• SMILES: CCCCCCc1cc(C)sc1-c1sc(C2=C(c3ccccc3)S/C(=C3\SC(C)=C(c4ccccc4)S3)S2)cc1CCCCCC
• InChI: InChI=1S/C40H44S6/c1-5-7-9-13-23-31-25-27(3)41-36(31)37-32(24-14-10-8-6-2)26-33(43-37)38-35(30-21-17-12-18-22-30)45-40(46-38)39-42-28(4)34(44-39)29-19-15-11-16-20-29/h11-12,15-22,25-26H,5-10,13-14,23-24H2,1-4H3/b40-39-
• InChIKey: UWXQRNNSSNIPLA-MRNGAQBPSA-N
• XLogP: 15.33
• TPSA: 0.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.19
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-[4-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-phenyl-1,3-dithiol-2-ylidene]-4-methyl-5-phenyl-1,3-dithiole?

The IUPAC name of (2Z)-2-[4-[4-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-phenyl-1,3-dithiol-2-ylidene]-4-methyl-5-phenyl-1,3-dithiole (CID 58225654) is (2Z)-2-[4-[4-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-phenyl-1,3-dithiol-2-ylidene]-4-methyl-5-phenyl-1,3-dithiole.

What is the SMILES notation for (2Z)-2-[4-[4-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-phenyl-1,3-dithiol-2-ylidene]-4-methyl-5-phenyl-1,3-dithiole?

The canonical SMILES for (2Z)-2-[4-[4-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-phenyl-1,3-dithiol-2-ylidene]-4-methyl-5-phenyl-1,3-dithiole is CCCCCCc1cc(C)sc1-c1sc(C2=C(c3ccccc3)S/C(=C3\SC(C)=C(c4ccccc4)S3)S2)cc1CCCCCC.

What is the InChIKey of (2Z)-2-[4-[4-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-phenyl-1,3-dithiol-2-ylidene]-4-methyl-5-phenyl-1,3-dithiole?

The InChIKey is UWXQRNNSSNIPLA-MRNGAQBPSA-N. The full InChI is InChI=1S/C40H44S6/c1-5-7-9-13-23-31-25-27(3)41-36(31)37-32(24-14-10-8-6-2)26-33(43-37)38-35(30-21-17-12-18-22-30)45-40(46-38)39-42-28(4)34(44-39)29-19-15-11-16-20-29/h11-12,15-22,25-26H,5-10,13-14,23-24H2,1-4H3/b40-39-.

What are the key properties of (2Z)-2-[4-[4-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-phenyl-1,3-dithiol-2-ylidene]-4-methyl-5-phenyl-1,3-dithiole?

(2Z)-2-[4-[4-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-phenyl-1,3-dithiol-2-ylidene]-4-methyl-5-phenyl-1,3-dithiole has a molecular weight of 717.19 g/mol, XLogP of 15.33, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[4-[4-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-phenyl-1,3-dithiol-2-ylidene]-4-methyl-5-phenyl-1,3-dithiole is sourced from PubChem (CID 58225654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).