(E)-2-cyano-3-[5-[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]thiophen-2-yl]prop-2-enoic acid

C42H37BF2N4O4S — CID 71697175

About (E)-2-cyano-3-[5-[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]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[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]thiophen-2-yl]prop-2-enoic acid (PubChem CID 71697175) has the molecular formula C42H37BF2N4O4S and a molecular weight of 742.66 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[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]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-[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]thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 71697175
• Molecular Formula: C42H37BF2N4O4S
• Molecular Weight: 742.66 g/mol
• Exact Mass: 742.26
• IUPAC Name: (E)-2-cyano-3-[5-[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]thiophen-2-yl]prop-2-enoic acid
• SMILES: COc1ccc(N(c2ccc(OC)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/C42H37BF2N4O4S/c1-24-38(29-8-10-31(11-9-29)47(32-12-16-34(52-6)17-13-32)33-14-18-35(53-7)19-15-33)27(4)48-40(24)26(3)41-25(2)39(28(5)49(41)43(48,44)45)37-21-20-36(54-37)22-30(23-46)42(50)51/h8-22H,1-7H3,(H,50,51)/b30-22+
• InChIKey: QAVSDQHAOKPRFI-JBASAIQMSA-N
• XLogP: 10.24
• TPSA: 90.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.66
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[5-[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]thiophen-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-cyano-3-[5-[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]thiophen-2-yl]prop-2-enoic acid (CID 71697175) is (E)-2-cyano-3-[5-[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]thiophen-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-cyano-3-[5-[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]thiophen-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-cyano-3-[5-[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]thiophen-2-yl]prop-2-enoic acid is COc1ccc(N(c2ccc(OC)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-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]thiophen-2-yl]prop-2-enoic acid?

The InChIKey is QAVSDQHAOKPRFI-JBASAIQMSA-N. The full InChI is InChI=1S/C42H37BF2N4O4S/c1-24-38(29-8-10-31(11-9-29)47(32-12-16-34(52-6)17-13-32)33-14-18-35(53-7)19-15-33)27(4)48-40(24)26(3)41-25(2)39(28(5)49(41)43(48,44)45)37-21-20-36(54-37)22-30(23-46)42(50)51/h8-22H,1-7H3,(H,50,51)/b30-22+.

What are the key properties of (E)-2-cyano-3-[5-[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]thiophen-2-yl]prop-2-enoic acid?

(E)-2-cyano-3-[5-[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]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 742.66 g/mol, XLogP of 10.24, 9 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-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]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 71697175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).