5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-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]thiophene-2-carbaldehyde

C53H58BF2N3O3S2 — CID 71697261

About 5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-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]thiophene-2-carbaldehyde

5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-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]thiophene-2-carbaldehyde (PubChem CID 71697261) has the molecular formula C53H58BF2N3O3S2 and a molecular weight of 898.01 g/mol. Its IUPAC name is 5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-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]thiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-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]thiophene-2-carbaldehyde
• PubChem CID: 71697261
• Molecular Formula: C53H58BF2N3O3S2
• Molecular Weight: 898.01 g/mol
• Exact Mass: 897.40
• IUPAC Name: 5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-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]thiophene-2-carbaldehyde
• SMILES: CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4c(C)c5n(c4C)[B-](F)(F)[N+]4=C(C)C(c6ccc(C=O)s6)=C(C)C4=C5C)s3)cc2)cc1
• InChI: InChI=1S/C53H58BF2N3O3S2/c1-8-10-12-14-32-61-44-24-20-42(21-25-44)57(43-22-26-45(27-23-43)62-33-15-13-11-9-2)41-18-16-40(17-19-41)47-30-31-49(64-47)51-36(4)53-37(5)52-35(3)50(48-29-28-46(34-60)63-48)38(6)58(52)54(55,56)59(53)39(51)7/h16-31,34H,8-15,32-33H2,1-7H3
• InChIKey: FGPCNJJXORKAGR-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 46.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.01
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-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]thiophene-2-carbaldehyde?

The IUPAC name of 5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-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]thiophene-2-carbaldehyde (CID 71697261) is 5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-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]thiophene-2-carbaldehyde.

What is the SMILES notation for 5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-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]thiophene-2-carbaldehyde?

The canonical SMILES for 5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-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]thiophene-2-carbaldehyde is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4c(C)c5n(c4C)[B-](F)(F)[N+]4=C(C)C(c6ccc(C=O)s6)=C(C)C4=C5C)s3)cc2)cc1.

What is the InChIKey of 5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-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]thiophene-2-carbaldehyde?

The InChIKey is FGPCNJJXORKAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58BF2N3O3S2/c1-8-10-12-14-32-61-44-24-20-42(21-25-44)57(43-22-26-45(27-23-43)62-33-15-13-11-9-2)41-18-16-40(17-19-41)47-30-31-49(64-47)51-36(4)53-37(5)52-35(3)50(48-29-28-46(34-60)63-48)38(6)58(52)54(55,56)59(53)39(51)7/h16-31,34H,8-15,32-33H2,1-7H3.

What are the key properties of 5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-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]thiophene-2-carbaldehyde?

5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-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]thiophene-2-carbaldehyde has a molecular weight of 898.01 g/mol, XLogP of 15.69, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-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]thiophene-2-carbaldehyde is sourced from PubChem (CID 71697261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).