2-N-[2,6-di(propan-2-yl)phenyl]-1-N-[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine

C31H27F3N2 — CID 90086005

About 2-N-[2,6-di(propan-2-yl)phenyl]-1-N-[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine

2-N-[2,6-di(propan-2-yl)phenyl]-1-N-[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine (PubChem CID 90086005) has the molecular formula C31H27F3N2 and a molecular weight of 484.57 g/mol. Its IUPAC name is 2-N-[2,6-di(propan-2-yl)phenyl]-1-N-[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine.

Molecular Properties

• Compound Name: 2-N-[2,6-di(propan-2-yl)phenyl]-1-N-[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
• PubChem CID: 90086005
• Molecular Formula: C31H27F3N2
• Molecular Weight: 484.57 g/mol
• Exact Mass: 484.21
• IUPAC Name: 2-N-[2,6-di(propan-2-yl)phenyl]-1-N-[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
• SMILES: CC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2ccc(C(F)(F)F)cc2)/c2cccc3cccc/1c23
• InChI: InChI=1S/C31H27F3N2/c1-18(2)23-10-7-11-24(19(3)4)28(23)36-30-26-13-6-9-20-8-5-12-25(27(20)26)29(30)35-22-16-14-21(15-17-22)31(32,33)34/h5-19H,1-4H3/b35-29+,36-30+
• InChIKey: DDKGPLXZOUMMLC-ZRBLUKEISA-N
• XLogP: 9.36
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.57
LogP ≤ 5	9.36
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'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[2,6-di(propan-2-yl)phenyl]-1-N-[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine?

The IUPAC name of 2-N-[2,6-di(propan-2-yl)phenyl]-1-N-[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine (CID 90086005) is 2-N-[2,6-di(propan-2-yl)phenyl]-1-N-[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine.

What is the SMILES notation for 2-N-[2,6-di(propan-2-yl)phenyl]-1-N-[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine?

The canonical SMILES for 2-N-[2,6-di(propan-2-yl)phenyl]-1-N-[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine is CC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2ccc(C(F)(F)F)cc2)/c2cccc3cccc/1c23.

What is the InChIKey of 2-N-[2,6-di(propan-2-yl)phenyl]-1-N-[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine?

The InChIKey is DDKGPLXZOUMMLC-ZRBLUKEISA-N. The full InChI is InChI=1S/C31H27F3N2/c1-18(2)23-10-7-11-24(19(3)4)28(23)36-30-26-13-6-9-20-8-5-12-25(27(20)26)29(30)35-22-16-14-21(15-17-22)31(32,33)34/h5-19H,1-4H3/b35-29+,36-30+.

What are the key properties of 2-N-[2,6-di(propan-2-yl)phenyl]-1-N-[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine?

2-N-[2,6-di(propan-2-yl)phenyl]-1-N-[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine has a molecular weight of 484.57 g/mol, XLogP of 9.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2,6-di(propan-2-yl)phenyl]-1-N-[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine is sourced from PubChem (CID 90086005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).