1-N-(2,6-dibromophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-1-phenylpropane-1,2-diimine

C27H28Br2N2 — CID 90084912

About 1-N-(2,6-dibromophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-1-phenylpropane-1,2-diimine

1-N-(2,6-dibromophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-1-phenylpropane-1,2-diimine (PubChem CID 90084912) has the molecular formula C27H28Br2N2 and a molecular weight of 540.34 g/mol. Its IUPAC name is 1-N-(2,6-dibromophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-1-phenylpropane-1,2-diimine.

Molecular Properties

• Compound Name: 1-N-(2,6-dibromophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-1-phenylpropane-1,2-diimine
• PubChem CID: 90084912
• Molecular Formula: C27H28Br2N2
• Molecular Weight: 540.34 g/mol
• Exact Mass: 538.06
• IUPAC Name: 1-N-(2,6-dibromophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-1-phenylpropane-1,2-diimine
• SMILES: CC(=N\c1c(C(C)C)cccc1C(C)C)/C(=N/c1c(Br)cccc1Br)c1ccccc1
• InChI: InChI=1S/C27H28Br2N2/c1-17(2)21-13-9-14-22(18(3)4)26(21)30-19(5)25(20-11-7-6-8-12-20)31-27-23(28)15-10-16-24(27)29/h6-18H,1-5H3/b30-19+,31-25-
• InChIKey: UOEYTDHFUVDUCK-ZWGJVRDHSA-N
• XLogP: 9.37
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.34
LogP ≤ 5	9.37
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 1-N-(2,6-dibromophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-1-phenylpropane-1,2-diimine?

The IUPAC name of 1-N-(2,6-dibromophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-1-phenylpropane-1,2-diimine (CID 90084912) is 1-N-(2,6-dibromophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-1-phenylpropane-1,2-diimine.

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

The canonical SMILES for 1-N-(2,6-dibromophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-1-phenylpropane-1,2-diimine is CC(=N\c1c(C(C)C)cccc1C(C)C)/C(=N/c1c(Br)cccc1Br)c1ccccc1.

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

The InChIKey is UOEYTDHFUVDUCK-ZWGJVRDHSA-N. The full InChI is InChI=1S/C27H28Br2N2/c1-17(2)21-13-9-14-22(18(3)4)26(21)30-19(5)25(20-11-7-6-8-12-20)31-27-23(28)15-10-16-24(27)29/h6-18H,1-5H3/b30-19+,31-25-.

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

1-N-(2,6-dibromophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-1-phenylpropane-1,2-diimine has a molecular weight of 540.34 g/mol, XLogP of 9.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(2,6-dibromophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]-1-phenylpropane-1,2-diimine is sourced from PubChem (CID 90084912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).