N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,2-bis(4-fluorophenyl)ethane-1,2-diimine

C38H42F2N2 — CID 20647689

About N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,2-bis(4-fluorophenyl)ethane-1,2-diimine

N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,2-bis(4-fluorophenyl)ethane-1,2-diimine (PubChem CID 20647689) has the molecular formula C38H42F2N2 and a molecular weight of 564.76 g/mol. Its IUPAC name is N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,2-bis(4-fluorophenyl)ethane-1,2-diimine.

Molecular Properties

• Compound Name: N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,2-bis(4-fluorophenyl)ethane-1,2-diimine
• PubChem CID: 20647689
• Molecular Formula: C38H42F2N2
• Molecular Weight: 564.76 g/mol
• Exact Mass: 564.33
• IUPAC Name: N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,2-bis(4-fluorophenyl)ethane-1,2-diimine
• SMILES: CC(C)c1cccc(C(C)C)c1/N=C(C(=N\c1c(C(C)C)cccc1C(C)C)\c1ccc(F)cc1)/c1ccc(F)cc1
• InChI: InChI=1S/C38H42F2N2/c1-23(2)31-11-9-12-32(24(3)4)37(31)41-35(27-15-19-29(39)20-16-27)36(28-17-21-30(40)22-18-28)42-38-33(25(5)6)13-10-14-34(38)26(7)8/h9-26H,1-8H3/b41-35-,42-36+
• InChIKey: AIEPWFQPFHGQDM-FOXLNIFNSA-N
• XLogP: 11.40
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.76
LogP ≤ 5	11.40
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 N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,2-bis(4-fluorophenyl)ethane-1,2-diimine?

The IUPAC name of N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,2-bis(4-fluorophenyl)ethane-1,2-diimine (CID 20647689) is N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,2-bis(4-fluorophenyl)ethane-1,2-diimine.

What is the SMILES notation for N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,2-bis(4-fluorophenyl)ethane-1,2-diimine?

The canonical SMILES for N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,2-bis(4-fluorophenyl)ethane-1,2-diimine is CC(C)c1cccc(C(C)C)c1/N=C(C(=N\c1c(C(C)C)cccc1C(C)C)\c1ccc(F)cc1)/c1ccc(F)cc1.

What is the InChIKey of N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,2-bis(4-fluorophenyl)ethane-1,2-diimine?

The InChIKey is AIEPWFQPFHGQDM-FOXLNIFNSA-N. The full InChI is InChI=1S/C38H42F2N2/c1-23(2)31-11-9-12-32(24(3)4)37(31)41-35(27-15-19-29(39)20-16-27)36(28-17-21-30(40)22-18-28)42-38-33(25(5)6)13-10-14-34(38)26(7)8/h9-26H,1-8H3/b41-35-,42-36+.

What are the key properties of N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,2-bis(4-fluorophenyl)ethane-1,2-diimine?

N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,2-bis(4-fluorophenyl)ethane-1,2-diimine has a molecular weight of 564.76 g/mol, XLogP of 11.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,2-bis(4-fluorophenyl)ethane-1,2-diimine is sourced from PubChem (CID 20647689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).