(E)-2-cyano-3-[5-[7-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-5,6-dihexoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid

C55H56N4O4S2 — CID 102487754

About (E)-2-cyano-3-[5-[7-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-5,6-dihexoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[7-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-5,6-dihexoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 102487754) has the molecular formula C55H56N4O4S2 and a molecular weight of 901.21 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[7-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-5,6-dihexoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-[7-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-5,6-dihexoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 102487754
• Molecular Formula: C55H56N4O4S2
• Molecular Weight: 901.21 g/mol
• Exact Mass: 900.37
• IUPAC Name: (E)-2-cyano-3-[5-[7-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-5,6-dihexoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid
• SMILES: CCCCCCOc1c(OCCCCCC)c(-c2ccc(/C=C(\C#N)C(=O)O)s2)c2nsnc2c1-c1ccc2c(c1)C(CC)(CC)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2
• InChI: InChI=1S/C55H56N4O4S2/c1-5-9-11-19-31-62-52-48(50-51(58-65-57-50)49(53(52)63-32-20-12-10-6-2)47-30-27-42(64-47)33-38(36-56)54(60)61)37-25-28-43-44-29-26-41(35-46(44)55(7-3,8-4)45(43)34-37)59(39-21-15-13-16-22-39)40-23-17-14-18-24-40/h13-18,21-30,33-35H,5-12,19-20,31-32H2,1-4H3,(H,60,61)/b38-33+
• InChIKey: PZGRVFUCCHWKKW-NNIBMBRCSA-N
• XLogP: 15.55
• TPSA: 108.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.21
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[7-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-5,6-dihexoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-cyano-3-[5-[7-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-5,6-dihexoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid (CID 102487754) is (E)-2-cyano-3-[5-[7-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-5,6-dihexoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-cyano-3-[5-[7-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-5,6-dihexoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-cyano-3-[5-[7-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-5,6-dihexoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid is CCCCCCOc1c(OCCCCCC)c(-c2ccc(/C=C(\C#N)C(=O)O)s2)c2nsnc2c1-c1ccc2c(c1)C(CC)(CC)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2.

What is the InChIKey of (E)-2-cyano-3-[5-[7-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-5,6-dihexoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid?

The InChIKey is PZGRVFUCCHWKKW-NNIBMBRCSA-N. The full InChI is InChI=1S/C55H56N4O4S2/c1-5-9-11-19-31-62-52-48(50-51(58-65-57-50)49(53(52)63-32-20-12-10-6-2)47-30-27-42(64-47)33-38(36-56)54(60)61)37-25-28-43-44-29-26-41(35-46(44)55(7-3,8-4)45(43)34-37)59(39-21-15-13-16-22-39)40-23-17-14-18-24-40/h13-18,21-30,33-35H,5-12,19-20,31-32H2,1-4H3,(H,60,61)/b38-33+.

What are the key properties of (E)-2-cyano-3-[5-[7-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-5,6-dihexoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid?

(E)-2-cyano-3-[5-[7-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-5,6-dihexoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 901.21 g/mol, XLogP of 15.55, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-[7-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-5,6-dihexoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102487754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).