5-[2,2-difluoro-11-[5-[4-(4-methoxy-N-(4-methoxyphenyl)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

C43H38BF2N3O3S2 — CID 71697177

About 5-[2,2-difluoro-11-[5-[4-(4-methoxy-N-(4-methoxyphenyl)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-methoxy-N-(4-methoxyphenyl)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 71697177) has the molecular formula C43H38BF2N3O3S2 and a molecular weight of 757.74 g/mol. Its IUPAC name is 5-[2,2-difluoro-11-[5-[4-(4-methoxy-N-(4-methoxyphenyl)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-methoxy-N-(4-methoxyphenyl)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: 71697177
• Molecular Formula: C43H38BF2N3O3S2
• Molecular Weight: 757.74 g/mol
• Exact Mass: 757.24
• IUPAC Name: 5-[2,2-difluoro-11-[5-[4-(4-methoxy-N-(4-methoxyphenyl)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: COc1ccc(N(c2ccc(OC)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/C43H38BF2N3O3S2/c1-25-40(38-21-20-36(24-50)53-38)28(4)48-42(25)27(3)43-26(2)41(29(5)49(43)44(48,45)46)39-23-22-37(54-39)30-8-10-31(11-9-30)47(32-12-16-34(51-6)17-13-32)33-14-18-35(52-7)19-15-33/h8-24H,1-7H3
• InChIKey: GJJXBSFUTBPJBT-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 46.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.74
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-methoxy-N-(4-methoxyphenyl)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-methoxy-N-(4-methoxyphenyl)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 71697177) is 5-[2,2-difluoro-11-[5-[4-(4-methoxy-N-(4-methoxyphenyl)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-methoxy-N-(4-methoxyphenyl)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-methoxy-N-(4-methoxyphenyl)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 COc1ccc(N(c2ccc(OC)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-methoxy-N-(4-methoxyphenyl)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 GJJXBSFUTBPJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38BF2N3O3S2/c1-25-40(38-21-20-36(24-50)53-38)28(4)48-42(25)27(3)43-26(2)41(29(5)49(43)44(48,45)46)39-23-22-37(54-39)30-8-10-31(11-9-30)47(32-12-16-34(51-6)17-13-32)33-14-18-35(52-7)19-15-33/h8-24H,1-7H3.

What are the key properties of 5-[2,2-difluoro-11-[5-[4-(4-methoxy-N-(4-methoxyphenyl)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-methoxy-N-(4-methoxyphenyl)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 757.74 g/mol, XLogP of 11.79, 9 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-methoxy-N-(4-methoxyphenyl)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 71697177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).