5-[2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophene-2-carbonitrile

C32H41N3O2S2 — CID 146360758

About 5-[2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophene-2-carbonitrile

5-[2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophene-2-carbonitrile (PubChem CID 146360758) has the molecular formula C32H41N3O2S2 and a molecular weight of 563.83 g/mol. Its IUPAC name is 5-[2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophene-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophene-2-carbonitrile
• PubChem CID: 146360758
• Molecular Formula: C32H41N3O2S2
• Molecular Weight: 563.83 g/mol
• Exact Mass: 563.26
• IUPAC Name: 5-[2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophene-2-carbonitrile
• SMILES: CCCCC(CC)CN1C(=O)C2=C(c3ccc(C#N)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(C)s1
• InChI: InChI=1S/C32H41N3O2S2/c1-6-10-12-22(8-3)19-34-29(25-16-14-21(5)38-25)27-28(32(34)37)30(26-17-15-24(18-33)39-26)35(31(27)36)20-23(9-4)13-11-7-2/h14-17,22-23H,6-13,19-20H2,1-5H3
• InChIKey: RQZDFVUQLZHDMF-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 64.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.83
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophene-2-carbonitrile?

The IUPAC name of 5-[2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophene-2-carbonitrile (CID 146360758) is 5-[2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophene-2-carbonitrile.

What is the SMILES notation for 5-[2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophene-2-carbonitrile?

The canonical SMILES for 5-[2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophene-2-carbonitrile is CCCCC(CC)CN1C(=O)C2=C(c3ccc(C#N)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(C)s1.

What is the InChIKey of 5-[2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophene-2-carbonitrile?

The InChIKey is RQZDFVUQLZHDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O2S2/c1-6-10-12-22(8-3)19-34-29(25-16-14-21(5)38-25)27-28(32(34)37)30(26-17-15-24(18-33)39-26)35(31(27)36)20-23(9-4)13-11-7-2/h14-17,22-23H,6-13,19-20H2,1-5H3.

What are the key properties of 5-[2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophene-2-carbonitrile?

5-[2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophene-2-carbonitrile has a molecular weight of 563.83 g/mol, XLogP of 8.23, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 146360758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).