(E)-2-cyano-3-[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]prop-2-enoic acid

C48H55BF2N4O4 — CID 71696992

About (E)-2-cyano-3-[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]prop-2-enoic acid

(E)-2-cyano-3-[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]prop-2-enoic acid (PubChem CID 71696992) has the molecular formula C48H55BF2N4O4 and a molecular weight of 800.80 g/mol. Its IUPAC name is (E)-2-cyano-3-[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]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[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]prop-2-enoic acid
• PubChem CID: 71696992
• Molecular Formula: C48H55BF2N4O4
• Molecular Weight: 800.80 g/mol
• Exact Mass: 800.43
• IUPAC Name: (E)-2-cyano-3-[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]prop-2-enoic acid
• SMILES: CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3c(C)c4n(c3C)[B-](F)(F)[N+]3=C(C)C(/C=C(\C#N)C(=O)O)=C(C)C3=C4C)cc2)cc1
• InChI: InChI=1S/C48H55BF2N4O4/c1-8-10-12-14-28-58-42-24-20-40(21-25-42)53(41-22-26-43(27-23-41)59-29-15-13-11-9-2)39-18-16-37(17-19-39)45-33(4)47-34(5)46-32(3)44(30-38(31-52)48(56)57)35(6)54(46)49(50,51)55(47)36(45)7/h16-27,30H,8-15,28-29H2,1-7H3,(H,56,57)/b38-30+
• InChIKey: XUNWZTWTZBTBEH-BIXQXLNPSA-N
• XLogP: 12.47
• TPSA: 90.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.80
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[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]prop-2-enoic acid?

The IUPAC name of (E)-2-cyano-3-[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]prop-2-enoic acid (CID 71696992) is (E)-2-cyano-3-[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]prop-2-enoic acid.

What is the SMILES notation for (E)-2-cyano-3-[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]prop-2-enoic acid?

The canonical SMILES for (E)-2-cyano-3-[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]prop-2-enoic acid is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3c(C)c4n(c3C)[B-](F)(F)[N+]3=C(C)C(/C=C(\C#N)C(=O)O)=C(C)C3=C4C)cc2)cc1.

What is the InChIKey of (E)-2-cyano-3-[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]prop-2-enoic acid?

The InChIKey is XUNWZTWTZBTBEH-BIXQXLNPSA-N. The full InChI is InChI=1S/C48H55BF2N4O4/c1-8-10-12-14-28-58-42-24-20-40(21-25-42)53(41-22-26-43(27-23-41)59-29-15-13-11-9-2)39-18-16-37(17-19-39)45-33(4)47-34(5)46-32(3)44(30-38(31-52)48(56)57)35(6)54(46)49(50,51)55(47)36(45)7/h16-27,30H,8-15,28-29H2,1-7H3,(H,56,57)/b38-30+.

What are the key properties of (E)-2-cyano-3-[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]prop-2-enoic acid?

(E)-2-cyano-3-[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]prop-2-enoic acid has a molecular weight of 800.80 g/mol, XLogP of 12.47, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[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]prop-2-enoic acid is sourced from PubChem (CID 71696992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).