tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid)

C54H44Cl12N8O9 — CID 173294934

About tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid)

tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid) (PubChem CID 173294934) has the molecular formula C54H44Cl12N8O9 and a molecular weight of 1374.43 g/mol. Its IUPAC name is tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid).

Molecular Properties

• Compound Name: tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid)
• PubChem CID: 173294934
• Molecular Formula: C54H44Cl12N8O9
• Molecular Weight: 1374.43 g/mol
• Exact Mass: 1367.95
• IUPAC Name: tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid)
• SMILES: Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O.O=[N+]([O-])O
• InChI: InChI=1S/3C18H14Cl4N2O.2HNO3/c3*19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2*2-1(3)4/h3*1-8,11,18H,9-10H2;2*(H,2,3,4)
• InChIKey: VUXLGEPXTRYRDB-UHFFFAOYSA-N
• XLogP: 18.67
• TPSA: 207.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.43
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid)?

The IUPAC name of tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid) (CID 173294934) is tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid).

What is the SMILES notation for tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid)?

The canonical SMILES for tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid) is Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O.O=[N+]([O-])O.

What is the InChIKey of tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid)?

The InChIKey is VUXLGEPXTRYRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H14Cl4N2O.2HNO3/c3*19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2*2-1(3)4/h3*1-8,11,18H,9-10H2;2*(H,2,3,4).

What are the key properties of tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid)?

tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid) has a molecular weight of 1374.43 g/mol, XLogP of 18.67, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid) is sourced from PubChem (CID 173294934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).