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-pentaene-5-carbaldehyde

C45H54BF2N3O3 — CID 71696990

About 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-pentaene-5-carbaldehyde

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-pentaene-5-carbaldehyde (PubChem CID 71696990) has the molecular formula C45H54BF2N3O3 and a molecular weight of 733.75 g/mol. Its IUPAC name is 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-pentaene-5-carbaldehyde.

Molecular Properties

• Compound Name: 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-pentaene-5-carbaldehyde
• PubChem CID: 71696990
• Molecular Formula: C45H54BF2N3O3
• Molecular Weight: 733.75 g/mol
• Exact Mass: 733.42
• IUPAC Name: 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-pentaene-5-carbaldehyde
• SMILES: CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3c(C)c4n(c3C)[B-](F)(F)[N+]3=C(C)C(C=O)=C(C)C3=C4C)cc2)cc1
• InChI: InChI=1S/C45H54BF2N3O3/c1-8-10-12-14-28-53-40-24-20-38(21-25-40)49(39-22-26-41(27-23-39)54-29-15-13-11-9-2)37-18-16-36(17-19-37)43-32(4)45-33(5)44-31(3)42(30-52)34(6)50(44)46(47,48)51(45)35(43)7/h16-27,30H,8-15,28-29H2,1-7H3
• InChIKey: ACMKKDCQJOIISA-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 46.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.75
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 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-pentaene-5-carbaldehyde?

The IUPAC name of 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-pentaene-5-carbaldehyde (CID 71696990) is 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-pentaene-5-carbaldehyde.

What is the SMILES notation for 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-pentaene-5-carbaldehyde?

The canonical SMILES for 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-pentaene-5-carbaldehyde is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3c(C)c4n(c3C)[B-](F)(F)[N+]3=C(C)C(C=O)=C(C)C3=C4C)cc2)cc1.

What is the InChIKey of 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-pentaene-5-carbaldehyde?

The InChIKey is ACMKKDCQJOIISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54BF2N3O3/c1-8-10-12-14-28-53-40-24-20-38(21-25-40)49(39-22-26-41(27-23-39)54-29-15-13-11-9-2)37-18-16-36(17-19-37)43-32(4)45-33(5)44-31(3)42(30-52)34(6)50(44)46(47,48)51(45)35(43)7/h16-27,30H,8-15,28-29H2,1-7H3.

What are the key properties of 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-pentaene-5-carbaldehyde?

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-pentaene-5-carbaldehyde has a molecular weight of 733.75 g/mol, XLogP of 12.13, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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-pentaene-5-carbaldehyde is sourced from PubChem (CID 71696990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).