(E)-2-cyano-3-[2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)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

C38H35BF2N4O4 — CID 71696991

About (E)-2-cyano-3-[2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)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-methoxy-N-(4-methoxyphenyl)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 71696991) has the molecular formula C38H35BF2N4O4 and a molecular weight of 660.53 g/mol. Its IUPAC name is (E)-2-cyano-3-[2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)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-methoxy-N-(4-methoxyphenyl)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: 71696991
• Molecular Formula: C38H35BF2N4O4
• Molecular Weight: 660.53 g/mol
• Exact Mass: 660.27
• IUPAC Name: (E)-2-cyano-3-[2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)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: COc1ccc(N(c2ccc(OC)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/C38H35BF2N4O4/c1-22-34(20-28(21-42)38(46)47)25(4)44-36(22)24(3)37-23(2)35(26(5)45(37)39(44,40)41)27-8-10-29(11-9-27)43(30-12-16-32(48-6)17-13-30)31-14-18-33(49-7)19-15-31/h8-20H,1-7H3,(H,46,47)/b28-20+
• InChIKey: RZNXXIZJNPWMHX-VFCFBJKWSA-N
• XLogP: 8.56
• TPSA: 90.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.53
LogP ≤ 5	8.56
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': '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-methoxy-N-(4-methoxyphenyl)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-methoxy-N-(4-methoxyphenyl)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 71696991) is (E)-2-cyano-3-[2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)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-methoxy-N-(4-methoxyphenyl)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-methoxy-N-(4-methoxyphenyl)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 COc1ccc(N(c2ccc(OC)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-methoxy-N-(4-methoxyphenyl)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 RZNXXIZJNPWMHX-VFCFBJKWSA-N. The full InChI is InChI=1S/C38H35BF2N4O4/c1-22-34(20-28(21-42)38(46)47)25(4)44-36(22)24(3)37-23(2)35(26(5)45(37)39(44,40)41)27-8-10-29(11-9-27)43(30-12-16-32(48-6)17-13-30)31-14-18-33(49-7)19-15-31/h8-20H,1-7H3,(H,46,47)/b28-20+.

What are the key properties of (E)-2-cyano-3-[2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)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-methoxy-N-(4-methoxyphenyl)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 660.53 g/mol, XLogP of 8.56, 8 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-methoxy-N-(4-methoxyphenyl)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 71696991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).