2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine

C51H54N2 — CID 87827163

About 2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine

2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine (PubChem CID 87827163) has the molecular formula C51H54N2 and a molecular weight of 695.01 g/mol. Its IUPAC name is 2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine.

Molecular Properties

• Compound Name: 2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine
• PubChem CID: 87827163
• Molecular Formula: C51H54N2
• Molecular Weight: 695.01 g/mol
• Exact Mass: 694.43
• IUPAC Name: 2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine
• SMILES: CCCCCCCCc1c(-c2ccccc2)cc(/N=C(CC)/C(C)=N/c2cc(CC)c(-c3ccccc3)c(-c3ccccc3)c2)cc1-c1ccccc1
• InChI: InChI=1S/C51H54N2/c1-5-8-9-10-11-24-33-46-47(40-25-16-12-17-26-40)35-45(36-48(46)41-27-18-13-19-28-41)53-50(7-3)38(4)52-44-34-39(6-2)51(43-31-22-15-23-32-43)49(37-44)42-29-20-14-21-30-42/h12-23,25-32,34-37H,5-11,24,33H2,1-4H3/b52-38+,53-50+
• InChIKey: XSRNDWOLJBZFAF-QQUJCNPBSA-N
• XLogP: 15.10
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.01
LogP ≤ 5	15.10
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine?

The IUPAC name of 2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine (CID 87827163) is 2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine.

What is the SMILES notation for 2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine?

The canonical SMILES for 2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine is CCCCCCCCc1c(-c2ccccc2)cc(/N=C(CC)/C(C)=N/c2cc(CC)c(-c3ccccc3)c(-c3ccccc3)c2)cc1-c1ccccc1.

What is the InChIKey of 2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine?

The InChIKey is XSRNDWOLJBZFAF-QQUJCNPBSA-N. The full InChI is InChI=1S/C51H54N2/c1-5-8-9-10-11-24-33-46-47(40-25-16-12-17-26-40)35-45(36-48(46)41-27-18-13-19-28-41)53-50(7-3)38(4)52-44-34-39(6-2)51(43-31-22-15-23-32-43)49(37-44)42-29-20-14-21-30-42/h12-23,25-32,34-37H,5-11,24,33H2,1-4H3/b52-38+,53-50+.

What are the key properties of 2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine?

2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine has a molecular weight of 695.01 g/mol, XLogP of 15.10, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine is sourced from PubChem (CID 87827163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).