4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline

C₃₃H₂₉NS — CID 123939365

About 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline

4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline (PubChem CID 123939365) has the molecular formula C₃₃H₂₉NS and a molecular weight of 471.67 g/mol. Its IUPAC name is 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline.

Molecular Properties

• Compound Name: 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline
• PubChem CID: 123939365
• Molecular Formula: C₃₃H₂₉NS
• Molecular Weight: 471.67 g/mol
• Exact Mass: 471.20
• IUPAC Name: 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline
• SMILES: C=C(c1ccc(N(CC=CC=CCC)c2ccccc2)cc1)c1ccc2sc3ccccc3c2c1
• InChI: InChI=1S/C33H29NS/c1-3-4-5-6-12-23-34(28-13-8-7-9-14-28)29-20-17-26(18-21-29)25(2)27-19-22-33-31(24-27)30-15-10-11-16-32(30)35-33/h4-22,24H,2-3,23H2,1H3
• InChIKey: SFQOQBZJSXZXHK-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.67
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline?

The IUPAC name of 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline (CID 123939365) is 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline.

What is the SMILES notation for 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline?

The canonical SMILES for 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline is C=C(c1ccc(N(CC=CC=CCC)c2ccccc2)cc1)c1ccc2sc3ccccc3c2c1.

What is the InChIKey of 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline?

The InChIKey is SFQOQBZJSXZXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NS/c1-3-4-5-6-12-23-34(28-13-8-7-9-14-28)29-20-17-26(18-21-29)25(2)27-19-22-33-31(24-27)30-15-10-11-16-32(30)35-33/h4-22,24H,2-3,23H2,1H3.

What are the key properties of 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline?

4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline has a molecular weight of 471.67 g/mol, XLogP of 9.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline is sourced from PubChem (CID 123939365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123939365 — identifiers, structure, computed properties (public domain)

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