(E)-2-cyano-3-[5-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid

C52H57BF2N4O4S — CID 71697176

About (E)-2-cyano-3-[5-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 71697176) has the molecular formula C52H57BF2N4O4S and a molecular weight of 882.93 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 71697176
• Molecular Formula: C52H57BF2N4O4S
• Molecular Weight: 882.93 g/mol
• Exact Mass: 882.42
• IUPAC Name: (E)-2-cyano-3-[5-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid
• SMILES: CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3c(C)c4n(c3C)[B-](F)(F)[N+]3=C(C)C(c5ccc(/C=C(\C#N)C(=O)O)s5)=C(C)C3=C4C)cc2)cc1
• InChI: InChI=1S/C52H57BF2N4O4S/c1-8-10-12-14-30-62-44-24-20-42(21-25-44)57(43-22-26-45(27-23-43)63-31-15-13-11-9-2)41-18-16-39(17-19-41)48-34(3)50-36(5)51-35(4)49(38(7)59(51)53(54,55)58(50)37(48)6)47-29-28-46(64-47)32-40(33-56)52(60)61/h16-29,32H,8-15,30-31H2,1-7H3,(H,60,61)/b40-32+
• InChIKey: QKMXJPCDXOMIDQ-GGPBTZDJSA-N
• XLogP: 14.14
• TPSA: 90.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.93
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-cyano-3-[5-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid (CID 71697176) is (E)-2-cyano-3-[5-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-cyano-3-[5-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-cyano-3-[5-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3c(C)c4n(c3C)[B-](F)(F)[N+]3=C(C)C(c5ccc(/C=C(\C#N)C(=O)O)s5)=C(C)C3=C4C)cc2)cc1.

What is the InChIKey of (E)-2-cyano-3-[5-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid?

The InChIKey is QKMXJPCDXOMIDQ-GGPBTZDJSA-N. The full InChI is InChI=1S/C52H57BF2N4O4S/c1-8-10-12-14-30-62-44-24-20-42(21-25-44)57(43-22-26-45(27-23-43)63-31-15-13-11-9-2)41-18-16-39(17-19-41)48-34(3)50-36(5)51-35(4)49(38(7)59(51)53(54,55)58(50)37(48)6)47-29-28-46(64-47)32-40(33-56)52(60)61/h16-29,32H,8-15,30-31H2,1-7H3,(H,60,61)/b40-32+.

What are the key properties of (E)-2-cyano-3-[5-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid?

(E)-2-cyano-3-[5-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 882.93 g/mol, XLogP of 14.14, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 71697176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).