(E)-2-cyano-3-[5-[(E)-2-[5-[9-[(9R)-9-methyl-9H-fluoren-2-yl]carbazol-3-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]prop-2-enoic acid

C40H26N2O2S2 — CID 71044216

About (E)-2-cyano-3-[5-[(E)-2-[5-[9-[(9R)-9-methyl-9H-fluoren-2-yl]carbazol-3-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[(E)-2-[5-[9-[(9R)-9-methyl-9H-fluoren-2-yl]carbazol-3-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 71044216) has the molecular formula C40H26N2O2S2 and a molecular weight of 630.79 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[(E)-2-[5-[9-[(9R)-9-methyl-9H-fluoren-2-yl]carbazol-3-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-[(E)-2-[5-[9-[(9R)-9-methyl-9H-fluoren-2-yl]carbazol-3-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 71044216
• Molecular Formula: C40H26N2O2S2
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.14
• IUPAC Name: (E)-2-cyano-3-[5-[(E)-2-[5-[9-[(9R)-9-methyl-9H-fluoren-2-yl]carbazol-3-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]prop-2-enoic acid
• SMILES: C[C@@H]1c2ccccc2-c2ccc(-n3c4ccccc4c4cc(-c5ccc(/C=C/c6ccc(/C=C(\C#N)C(=O)O)s6)s5)ccc43)cc21
• InChI: InChI=1S/C40H26N2O2S2/c1-24-31-6-2-3-7-32(31)33-17-11-27(22-35(24)33)42-37-9-5-4-8-34(37)36-21-25(10-18-38(36)42)39-19-16-29(46-39)13-12-28-14-15-30(45-28)20-26(23-41)40(43)44/h2-22,24H,1H3,(H,43,44)/b13-12+,26-20+/t24-/m1/s1
• InChIKey: UJIPFDCZKJNOTB-OJEDLWLJSA-N
• XLogP: 10.87
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.79
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(E)-2-[5-[9-[(9R)-9-methyl-9H-fluoren-2-yl]carbazol-3-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-cyano-3-[5-[(E)-2-[5-[9-[(9R)-9-methyl-9H-fluoren-2-yl]carbazol-3-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]prop-2-enoic acid (CID 71044216) is (E)-2-cyano-3-[5-[(E)-2-[5-[9-[(9R)-9-methyl-9H-fluoren-2-yl]carbazol-3-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-cyano-3-[5-[(E)-2-[5-[9-[(9R)-9-methyl-9H-fluoren-2-yl]carbazol-3-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-cyano-3-[5-[(E)-2-[5-[9-[(9R)-9-methyl-9H-fluoren-2-yl]carbazol-3-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]prop-2-enoic acid is C[C@@H]1c2ccccc2-c2ccc(-n3c4ccccc4c4cc(-c5ccc(/C=C/c6ccc(/C=C(\C#N)C(=O)O)s6)s5)ccc43)cc21.

What is the InChIKey of (E)-2-cyano-3-[5-[(E)-2-[5-[9-[(9R)-9-methyl-9H-fluoren-2-yl]carbazol-3-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]prop-2-enoic acid?

The InChIKey is UJIPFDCZKJNOTB-OJEDLWLJSA-N. The full InChI is InChI=1S/C40H26N2O2S2/c1-24-31-6-2-3-7-32(31)33-17-11-27(22-35(24)33)42-37-9-5-4-8-34(37)36-21-25(10-18-38(36)42)39-19-16-29(46-39)13-12-28-14-15-30(45-28)20-26(23-41)40(43)44/h2-22,24H,1H3,(H,43,44)/b13-12+,26-20+/t24-/m1/s1.

What are the key properties of (E)-2-cyano-3-[5-[(E)-2-[5-[9-[(9R)-9-methyl-9H-fluoren-2-yl]carbazol-3-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]prop-2-enoic acid?

(E)-2-cyano-3-[5-[(E)-2-[5-[9-[(9R)-9-methyl-9H-fluoren-2-yl]carbazol-3-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 630.79 g/mol, XLogP of 10.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-[(E)-2-[5-[9-[(9R)-9-methyl-9H-fluoren-2-yl]carbazol-3-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 71044216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).