5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde

C41H36N2O3S3 — CID 139258102

About 5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde

5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde (PubChem CID 139258102) has the molecular formula C41H36N2O3S3 and a molecular weight of 700.95 g/mol. Its IUPAC name is 5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde
• PubChem CID: 139258102
• Molecular Formula: C41H36N2O3S3
• Molecular Weight: 700.95 g/mol
• Exact Mass: 700.19
• IUPAC Name: 5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde
• SMILES: CCCCC(CC)CN1C(=O)c2c(-c3ccc(C=O)s3)sc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)c2C1=O
• InChI: InChI=1S/C41H36N2O3S3/c1-3-5-12-27(4-2)25-42-40(45)36-37(41(42)46)39(49-38(36)34-22-21-32(26-44)47-34)35-24-23-33(48-35)28-17-19-31(20-18-28)43(29-13-8-6-9-14-29)30-15-10-7-11-16-30/h6-11,13-24,26-27H,3-5,12,25H2,1-2H3
• InChIKey: HUMQAHQVRNYAGG-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 57.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.95
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde?

The IUPAC name of 5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde (CID 139258102) is 5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde.

What is the SMILES notation for 5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde?

The canonical SMILES for 5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde is CCCCC(CC)CN1C(=O)c2c(-c3ccc(C=O)s3)sc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)c2C1=O.

What is the InChIKey of 5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde?

The InChIKey is HUMQAHQVRNYAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N2O3S3/c1-3-5-12-27(4-2)25-42-40(45)36-37(41(42)46)39(49-38(36)34-22-21-32(26-44)47-34)35-24-23-33(48-35)28-17-19-31(20-18-28)43(29-13-8-6-9-14-29)30-15-10-7-11-16-30/h6-11,13-24,26-27H,3-5,12,25H2,1-2H3.

What are the key properties of 5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde?

5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde has a molecular weight of 700.95 g/mol, XLogP of 11.97, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 139258102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).