(E)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

C53H41N3O2S2 — CID 139256010

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

(E)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 139256010) has the molecular formula C53H41N3O2S2 and a molecular weight of 816.06 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 139256010
• Molecular Formula: C53H41N3O2S2
• Molecular Weight: 816.06 g/mol
• Exact Mass: 815.26
• IUPAC Name: (E)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
• SMILES: CCC1(CC)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5ccc(/C=C(\C#N)C(=O)O)s5)s4)cc3)cc21
• InChI: InChI=1S/C53H41N3O2S2/c1-3-53(4-2)47-33-42(55(38-14-8-5-9-15-38)39-16-10-6-11-17-39)24-27-45(47)46-28-25-43(34-48(46)53)56(40-18-12-7-13-19-40)41-22-20-36(21-23-41)49-30-31-51(60-49)50-29-26-44(59-50)32-37(35-54)52(57)58/h5-34H,3-4H2,1-2H3,(H,57,58)/b37-32+
• InChIKey: ZAFYNKROWKOJKM-BQNXFWFHSA-N
• XLogP: 15.16
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.06
LogP ≤ 5	15.16
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-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 139256010) is (E)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

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

The canonical SMILES for (E)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is CCC1(CC)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5ccc(/C=C(\C#N)C(=O)O)s5)s4)cc3)cc21.

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

The InChIKey is ZAFYNKROWKOJKM-BQNXFWFHSA-N. The full InChI is InChI=1S/C53H41N3O2S2/c1-3-53(4-2)47-33-42(55(38-14-8-5-9-15-38)39-16-10-6-11-17-39)24-27-45(47)46-28-25-43(34-48(46)53)56(40-18-12-7-13-19-40)41-22-20-36(21-23-41)49-30-31-51(60-49)50-29-26-44(59-50)32-37(35-54)52(57)58/h5-34H,3-4H2,1-2H3,(H,57,58)/b37-32+.

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

(E)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 816.06 g/mol, XLogP of 15.16, 12 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-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 139256010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).