4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline

C36H26N8O4 — CID 101105768

About 4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline

4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline (PubChem CID 101105768) has the molecular formula C36H26N8O4 and a molecular weight of 634.66 g/mol. Its IUPAC name is 4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline.

Molecular Properties

• Compound Name: 4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline
• PubChem CID: 101105768
• Molecular Formula: C36H26N8O4
• Molecular Weight: 634.66 g/mol
• Exact Mass: 634.21
• IUPAC Name: 4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline
• SMILES: Nc1ccc(-c2nc(-c3ccc(-c4nc(-c5ccc([N+](=O)[O-])cc5)c(-c5ccc([N+](=O)[O-])cc5)[nH]4)cc3)[nH]c2-c2ccc(N)cc2)cc1
• InChI: InChI=1S/C36H26N8O4/c37-27-13-5-21(6-14-27)31-32(22-7-15-28(38)16-8-22)40-35(39-31)25-1-3-26(4-2-25)36-41-33(23-9-17-29(18-10-23)43(45)46)34(42-36)24-11-19-30(20-12-24)44(47)48/h1-20H,37-38H2,(H,39,40)(H,41,42)
• InChIKey: BZDYCIVLOCYCQL-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 195.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.66
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline?

The IUPAC name of 4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline (CID 101105768) is 4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline.

What is the SMILES notation for 4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline?

The canonical SMILES for 4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline is Nc1ccc(-c2nc(-c3ccc(-c4nc(-c5ccc([N+](=O)[O-])cc5)c(-c5ccc([N+](=O)[O-])cc5)[nH]4)cc3)[nH]c2-c2ccc(N)cc2)cc1.

What is the InChIKey of 4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline?

The InChIKey is BZDYCIVLOCYCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N8O4/c37-27-13-5-21(6-14-27)31-32(22-7-15-28(38)16-8-22)40-35(39-31)25-1-3-26(4-2-25)36-41-33(23-9-17-29(18-10-23)43(45)46)34(42-36)24-11-19-30(20-12-24)44(47)48/h1-20H,37-38H2,(H,39,40)(H,41,42).

What are the key properties of 4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline?

4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline has a molecular weight of 634.66 g/mol, XLogP of 8.12, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline is sourced from PubChem (CID 101105768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).