3-[3-dodecyl-5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-methyl-6-methylidene-5-nonan-5-ylthieno[3,4-c]pyrrol-4-one

C54H81NOS4 — CID 126579816

About 3-[3-dodecyl-5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-methyl-6-methylidene-5-nonan-5-ylthieno[3,4-c]pyrrol-4-one

3-[3-dodecyl-5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-methyl-6-methylidene-5-nonan-5-ylthieno[3,4-c]pyrrol-4-one (PubChem CID 126579816) has the molecular formula C54H81NOS4 and a molecular weight of 888.52 g/mol. Its IUPAC name is 3-[3-dodecyl-5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-methyl-6-methylidene-5-nonan-5-ylthieno[3,4-c]pyrrol-4-one.

Molecular Properties

• Compound Name: 3-[3-dodecyl-5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-methyl-6-methylidene-5-nonan-5-ylthieno[3,4-c]pyrrol-4-one
• PubChem CID: 126579816
• Molecular Formula: C54H81NOS4
• Molecular Weight: 888.52 g/mol
• Exact Mass: 887.52
• IUPAC Name: 3-[3-dodecyl-5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-methyl-6-methylidene-5-nonan-5-ylthieno[3,4-c]pyrrol-4-one
• SMILES: C=C1c2c(C)sc(-c3sc(-c4ccc(-c5cc(CCCCCCCCCCCC)c(C)s5)s4)cc3CCCCCCCCCCCC)c2C(=O)N1C(CCCC)CCCC
• InChI: InChI=1S/C54H81NOS4/c1-8-12-16-18-20-22-24-26-28-30-32-43-38-48(57-41(43)6)46-36-37-47(59-46)49-39-44(33-31-29-27-25-23-21-19-17-13-9-2)52(60-49)53-51-50(42(7)58-53)40(5)55(54(51)56)45(34-14-10-3)35-15-11-4/h36-39,45H,5,8-35H2,1-4,6-7H3
• InChIKey: ACVVBEXUOCJVCG-UHFFFAOYSA-N
• XLogP: 19.65
• TPSA: 20.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.52
LogP ≤ 5	19.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-dodecyl-5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-methyl-6-methylidene-5-nonan-5-ylthieno[3,4-c]pyrrol-4-one?

The IUPAC name of 3-[3-dodecyl-5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-methyl-6-methylidene-5-nonan-5-ylthieno[3,4-c]pyrrol-4-one (CID 126579816) is 3-[3-dodecyl-5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-methyl-6-methylidene-5-nonan-5-ylthieno[3,4-c]pyrrol-4-one.

What is the SMILES notation for 3-[3-dodecyl-5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-methyl-6-methylidene-5-nonan-5-ylthieno[3,4-c]pyrrol-4-one?

The canonical SMILES for 3-[3-dodecyl-5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-methyl-6-methylidene-5-nonan-5-ylthieno[3,4-c]pyrrol-4-one is C=C1c2c(C)sc(-c3sc(-c4ccc(-c5cc(CCCCCCCCCCCC)c(C)s5)s4)cc3CCCCCCCCCCCC)c2C(=O)N1C(CCCC)CCCC.

What is the InChIKey of 3-[3-dodecyl-5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-methyl-6-methylidene-5-nonan-5-ylthieno[3,4-c]pyrrol-4-one?

The InChIKey is ACVVBEXUOCJVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H81NOS4/c1-8-12-16-18-20-22-24-26-28-30-32-43-38-48(57-41(43)6)46-36-37-47(59-46)49-39-44(33-31-29-27-25-23-21-19-17-13-9-2)52(60-49)53-51-50(42(7)58-53)40(5)55(54(51)56)45(34-14-10-3)35-15-11-4/h36-39,45H,5,8-35H2,1-4,6-7H3.

What are the key properties of 3-[3-dodecyl-5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-methyl-6-methylidene-5-nonan-5-ylthieno[3,4-c]pyrrol-4-one?

3-[3-dodecyl-5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-methyl-6-methylidene-5-nonan-5-ylthieno[3,4-c]pyrrol-4-one has a molecular weight of 888.52 g/mol, XLogP of 19.65, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-dodecyl-5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-methyl-6-methylidene-5-nonan-5-ylthieno[3,4-c]pyrrol-4-one is sourced from PubChem (CID 126579816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).