(E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid

C46H37N3O2S2 — CID 70988880

About (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 70988880) has the molecular formula C46H37N3O2S2 and a molecular weight of 727.96 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 70988880
• Molecular Formula: C46H37N3O2S2
• Molecular Weight: 727.96 g/mol
• Exact Mass: 727.23
• IUPAC Name: (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid
• SMILES: CCC1(CC)c2cc(-c3ccc(-c4ccc(-c5ccc(/C=C(\C#N)C(=O)O)s5)n4C)s3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
• InChI: InChI=1S/C46H37N3O2S2/c1-4-46(5-2)38-27-30(42-24-25-44(53-42)41-22-21-40(48(41)3)43-23-18-35(52-43)26-31(29-47)45(50)51)16-19-36(38)37-20-17-34(28-39(37)46)49(32-12-8-6-9-13-32)33-14-10-7-11-15-33/h6-28H,4-5H2,1-3H3,(H,50,51)/b31-26+
• InChIKey: UGWQBJIUYCJUJI-GKPLWNPISA-N
• XLogP: 12.70
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.96
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 70988880) is (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid is CCC1(CC)c2cc(-c3ccc(-c4ccc(-c5ccc(/C=C(\C#N)C(=O)O)s5)n4C)s3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.

What is the InChIKey of (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid?

The InChIKey is UGWQBJIUYCJUJI-GKPLWNPISA-N. The full InChI is InChI=1S/C46H37N3O2S2/c1-4-46(5-2)38-27-30(42-24-25-44(53-42)41-22-21-40(48(41)3)43-23-18-35(52-43)26-31(29-47)45(50)51)16-19-36(38)37-20-17-34(28-39(37)46)49(32-12-8-6-9-13-32)33-14-10-7-11-15-33/h6-28H,4-5H2,1-3H3,(H,50,51)/b31-26+.

What are the key properties of (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid?

(E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 727.96 g/mol, XLogP of 12.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 70988880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).