1-[6-[N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dimethylphenyl)ethanimine

C50H41F4N3 — CID 102293526

About 1-[6-[N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dimethylphenyl)ethanimine

1-[6-[N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dimethylphenyl)ethanimine (PubChem CID 102293526) has the molecular formula C50H41F4N3 and a molecular weight of 759.89 g/mol. Its IUPAC name is 1-[6-[N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dimethylphenyl)ethanimine.

Molecular Properties

• Compound Name: 1-[6-[N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dimethylphenyl)ethanimine
• PubChem CID: 102293526
• Molecular Formula: C50H41F4N3
• Molecular Weight: 759.89 g/mol
• Exact Mass: 759.32
• IUPAC Name: 1-[6-[N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dimethylphenyl)ethanimine
• SMILES: C/C(=N\c1c(C)cccc1C)c1cccc(/C(C)=N/c2c(C(c3ccc(F)cc3)c3ccc(F)cc3)cc(C)cc2C(c2ccc(F)cc2)c2ccc(F)cc2)n1
• InChI: InChI=1S/C50H41F4N3/c1-30-28-43(47(35-12-20-39(51)21-13-35)36-14-22-40(52)23-15-36)50(44(29-30)48(37-16-24-41(53)25-17-37)38-18-26-42(54)27-19-38)56-34(5)46-11-7-10-45(57-46)33(4)55-49-31(2)8-6-9-32(49)3/h6-29,47-48H,1-5H3/b55-33+,56-34+
• InChIKey: VMSVRIWKPMUQLP-JPCJTSISSA-N
• XLogP: 13.21
• TPSA: 37.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.89
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dimethylphenyl)ethanimine?

The IUPAC name of 1-[6-[N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dimethylphenyl)ethanimine (CID 102293526) is 1-[6-[N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dimethylphenyl)ethanimine.

What is the SMILES notation for 1-[6-[N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dimethylphenyl)ethanimine?

The canonical SMILES for 1-[6-[N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dimethylphenyl)ethanimine is C/C(=N\c1c(C)cccc1C)c1cccc(/C(C)=N/c2c(C(c3ccc(F)cc3)c3ccc(F)cc3)cc(C)cc2C(c2ccc(F)cc2)c2ccc(F)cc2)n1.

What is the InChIKey of 1-[6-[N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dimethylphenyl)ethanimine?

The InChIKey is VMSVRIWKPMUQLP-JPCJTSISSA-N. The full InChI is InChI=1S/C50H41F4N3/c1-30-28-43(47(35-12-20-39(51)21-13-35)36-14-22-40(52)23-15-36)50(44(29-30)48(37-16-24-41(53)25-17-37)38-18-26-42(54)27-19-38)56-34(5)46-11-7-10-45(57-46)33(4)55-49-31(2)8-6-9-32(49)3/h6-29,47-48H,1-5H3/b55-33+,56-34+.

What are the key properties of 1-[6-[N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dimethylphenyl)ethanimine?

1-[6-[N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dimethylphenyl)ethanimine has a molecular weight of 759.89 g/mol, XLogP of 13.21, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dimethylphenyl)ethanimine is sourced from PubChem (CID 102293526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).