1-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine

C43H36F2N2 — CID 122229833

About 1-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine

1-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine (PubChem CID 122229833) has the molecular formula C43H36F2N2 and a molecular weight of 618.77 g/mol. Its IUPAC name is 1-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine.

Molecular Properties

• Compound Name: 1-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine
• PubChem CID: 122229833
• Molecular Formula: C43H36F2N2
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.28
• IUPAC Name: 1-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine
• SMILES: CCc1cccc(CC)c1/N=C1C(=N/c2c(C)cc(C)cc2C(c2ccc(F)cc2)c2ccc(F)cc2)/c2cccc3cccc/1c23
• InChI: InChI=1S/C43H36F2N2/c1-5-28-10-7-11-29(6-2)41(28)47-43-36-15-9-13-30-12-8-14-35(39(30)36)42(43)46-40-27(4)24-26(3)25-37(40)38(31-16-20-33(44)21-17-31)32-18-22-34(45)23-19-32/h7-25,38H,5-6H2,1-4H3/b46-42+,47-43+
• InChIKey: AJMRTVAHDWXLRG-JPFAOKFLSA-N
• XLogP: 11.30
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine?

The IUPAC name of 1-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine (CID 122229833) is 1-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine.

What is the SMILES notation for 1-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine?

The canonical SMILES for 1-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine is CCc1cccc(CC)c1/N=C1C(=N/c2c(C)cc(C)cc2C(c2ccc(F)cc2)c2ccc(F)cc2)/c2cccc3cccc/1c23.

What is the InChIKey of 1-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine?

The InChIKey is AJMRTVAHDWXLRG-JPFAOKFLSA-N. The full InChI is InChI=1S/C43H36F2N2/c1-5-28-10-7-11-29(6-2)41(28)47-43-36-15-9-13-30-12-8-14-35(39(30)36)42(43)46-40-27(4)24-26(3)25-37(40)38(31-16-20-33(44)21-17-31)32-18-22-34(45)23-19-32/h7-25,38H,5-6H2,1-4H3/b46-42+,47-43+.

What are the key properties of 1-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine?

1-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine has a molecular weight of 618.77 g/mol, XLogP of 11.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine is sourced from PubChem (CID 122229833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).