5-[5-[2-[6-(dibutylamino)anthracen-2-yl]ethenyl]thiophen-2-yl]-2-isocyanopenta-2,4-dienoic acid

C34H34N2O2S — CID 76563703

About 5-[5-[2-[6-(dibutylamino)anthracen-2-yl]ethenyl]thiophen-2-yl]-2-isocyanopenta-2,4-dienoic acid

5-[5-[2-[6-(dibutylamino)anthracen-2-yl]ethenyl]thiophen-2-yl]-2-isocyanopenta-2,4-dienoic acid (PubChem CID 76563703) has the molecular formula C34H34N2O2S and a molecular weight of 534.73 g/mol. Its IUPAC name is 5-[5-[2-[6-(dibutylamino)anthracen-2-yl]ethenyl]thiophen-2-yl]-2-isocyanopenta-2,4-dienoic acid.

Molecular Properties

• Compound Name: 5-[5-[2-[6-(dibutylamino)anthracen-2-yl]ethenyl]thiophen-2-yl]-2-isocyanopenta-2,4-dienoic acid
• PubChem CID: 76563703
• Molecular Formula: C34H34N2O2S
• Molecular Weight: 534.73 g/mol
• Exact Mass: 534.23
• IUPAC Name: 5-[5-[2-[6-(dibutylamino)anthracen-2-yl]ethenyl]thiophen-2-yl]-2-isocyanopenta-2,4-dienoic acid
• SMILES: [C-]#[N+]C(=CC=Cc1ccc(C=Cc2ccc3cc4cc(N(CCCC)CCCC)ccc4cc3c2)s1)C(=O)O
• InChI: InChI=1S/C34H34N2O2S/c1-4-6-19-36(20-7-5-2)30-15-14-27-22-28-21-25(11-13-26(28)23-29(27)24-30)12-16-32-18-17-31(39-32)9-8-10-33(35-3)34(37)38/h8-18,21-24H,4-7,19-20H2,1-2H3,(H,37,38)
• InChIKey: CDHTWJGVOMKJSC-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 44.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.73
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[6-(dibutylamino)anthracen-2-yl]ethenyl]thiophen-2-yl]-2-isocyanopenta-2,4-dienoic acid?

The IUPAC name of 5-[5-[2-[6-(dibutylamino)anthracen-2-yl]ethenyl]thiophen-2-yl]-2-isocyanopenta-2,4-dienoic acid (CID 76563703) is 5-[5-[2-[6-(dibutylamino)anthracen-2-yl]ethenyl]thiophen-2-yl]-2-isocyanopenta-2,4-dienoic acid.

What is the SMILES notation for 5-[5-[2-[6-(dibutylamino)anthracen-2-yl]ethenyl]thiophen-2-yl]-2-isocyanopenta-2,4-dienoic acid?

The canonical SMILES for 5-[5-[2-[6-(dibutylamino)anthracen-2-yl]ethenyl]thiophen-2-yl]-2-isocyanopenta-2,4-dienoic acid is [C-]#[N+]C(=CC=Cc1ccc(C=Cc2ccc3cc4cc(N(CCCC)CCCC)ccc4cc3c2)s1)C(=O)O.

What is the InChIKey of 5-[5-[2-[6-(dibutylamino)anthracen-2-yl]ethenyl]thiophen-2-yl]-2-isocyanopenta-2,4-dienoic acid?

The InChIKey is CDHTWJGVOMKJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O2S/c1-4-6-19-36(20-7-5-2)30-15-14-27-22-28-21-25(11-13-26(28)23-29(27)24-30)12-16-32-18-17-31(39-32)9-8-10-33(35-3)34(37)38/h8-18,21-24H,4-7,19-20H2,1-2H3,(H,37,38).

What are the key properties of 5-[5-[2-[6-(dibutylamino)anthracen-2-yl]ethenyl]thiophen-2-yl]-2-isocyanopenta-2,4-dienoic acid?

5-[5-[2-[6-(dibutylamino)anthracen-2-yl]ethenyl]thiophen-2-yl]-2-isocyanopenta-2,4-dienoic acid has a molecular weight of 534.73 g/mol, XLogP of 9.53, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-[6-(dibutylamino)anthracen-2-yl]ethenyl]thiophen-2-yl]-2-isocyanopenta-2,4-dienoic acid is sourced from PubChem (CID 76563703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).