4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline

C60H95N3O4 — CID 88517535

About 4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline

4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline (PubChem CID 88517535) has the molecular formula C60H95N3O4 and a molecular weight of 922.44 g/mol. Its IUPAC name is 4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline.

Molecular Properties

• Compound Name: 4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline
• PubChem CID: 88517535
• Molecular Formula: C60H95N3O4
• Molecular Weight: 922.44 g/mol
• Exact Mass: 921.73
• IUPAC Name: 4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline
• SMILES: CCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)c1ccc(-c2ccc(C=Cc3ccc([N+](=O)[O-])c([N+](=O)[O-])c3)cc2)cc1
• InChI: InChI=1S/C60H95N3O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-51-61(52-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)58-48-46-57(47-49-58)56-44-41-54(42-45-56)39-40-55-43-50-59(62(64)65)60(53-55)63(66)67/h39-50,53H,3-38,51-52H2,1-2H3
• InChIKey: HYUCRFCGKUOMLY-UHFFFAOYSA-N
• XLogP: 20.23
• TPSA: 89.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 44
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.44
LogP ≤ 5	20.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline?

The IUPAC name of 4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline (CID 88517535) is 4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline.

What is the SMILES notation for 4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline?

The canonical SMILES for 4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline is CCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)c1ccc(-c2ccc(C=Cc3ccc([N+](=O)[O-])c([N+](=O)[O-])c3)cc2)cc1.

What is the InChIKey of 4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline?

The InChIKey is HYUCRFCGKUOMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H95N3O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-51-61(52-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)58-48-46-57(47-49-58)56-44-41-54(42-45-56)39-40-55-43-50-59(62(64)65)60(53-55)63(66)67/h39-50,53H,3-38,51-52H2,1-2H3.

What are the key properties of 4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline?

4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline has a molecular weight of 922.44 g/mol, XLogP of 20.23, 44 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline is sourced from PubChem (CID 88517535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).