1-[4-[tris(4-imidazol-1-ylphenyl)methyl]phenyl]imidazole

C37H28N8 — CID 91799111

IUPAC1-[4-[tris(4-imidazol-1-ylphenyl)methyl]phenyl]imidazole
SMILESc1cn(-c2ccc(C(c3ccc(-n4ccnc4)cc3)(c3ccc(-n4ccnc4)cc3)c3ccc(-n4ccnc4)cc3)cc2)cn1
InChIInChI=1S/C37H28N8/c1-9-33(42-21-17-38-25-42)10-2-29(1)37(30-3-11-34(12-4-30)43-22-18-39-26-43,31-5-13-35(14-6-31)44-23-19-40-27-44)32-7-15-36(16-8-32)45-24-20-41-28-45/h1-28H
InChIKeyBYDBEIJETNEJNE-UHFFFAOYSA-N
MW584.69 g/mol
LogP6.81
Rot. Bonds8

About 1-[4-[tris(4-imidazol-1-ylphenyl)methyl]phenyl]imidazole

1-[4-[tris(4-imidazol-1-ylphenyl)methyl]phenyl]imidazole (PubChem CID 91799111) has the molecular formula C37H28N8 and a molecular weight of 584.69 g/mol. Its IUPAC name is 1-[4-[tris(4-imidazol-1-ylphenyl)methyl]phenyl]imidazole.

Molecular Properties

Compound Name1-[4-[tris(4-imidazol-1-ylphenyl)methyl]phenyl]imidazole
PubChem CID91799111
Molecular FormulaC37H28N8
Molecular Weight584.69 g/mol
Exact Mass584.24
IUPAC Name1-[4-[tris(4-imidazol-1-ylphenyl)methyl]phenyl]imidazole
SMILESc1cn(-c2ccc(C(c3ccc(-n4ccnc4)cc3)(c3ccc(-n4ccnc4)cc3)c3ccc(-n4ccnc4)cc3)cc2)cn1
InChIInChI=1S/C37H28N8/c1-9-33(42-21-17-38-25-42)10-2-29(1)37(30-3-11-34(12-4-30)43-22-18-39-26-43,31-5-13-35(14-6-31)44-23-19-40-27-44)32-7-15-36(16-8-32)45-24-20-41-28-45/h1-28H
InChIKeyBYDBEIJETNEJNE-UHFFFAOYSA-N
XLogP6.81
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[tris(4-imidazol-1-ylphenyl)methyl]phenyl]imidazole?
The IUPAC name of 1-[4-[tris(4-imidazol-1-ylphenyl)methyl]phenyl]imidazole (CID 91799111) is 1-[4-[tris(4-imidazol-1-ylphenyl)methyl]phenyl]imidazole.
What is the SMILES notation for 1-[4-[tris(4-imidazol-1-ylphenyl)methyl]phenyl]imidazole?
The canonical SMILES for 1-[4-[tris(4-imidazol-1-ylphenyl)methyl]phenyl]imidazole is c1cn(-c2ccc(C(c3ccc(-n4ccnc4)cc3)(c3ccc(-n4ccnc4)cc3)c3ccc(-n4ccnc4)cc3)cc2)cn1.
What is the InChIKey of 1-[4-[tris(4-imidazol-1-ylphenyl)methyl]phenyl]imidazole?
The InChIKey is BYDBEIJETNEJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N8/c1-9-33(42-21-17-38-25-42)10-2-29(1)37(30-3-11-34(12-4-30)43-22-18-39-26-43,31-5-13-35(14-6-31)44-23-19-40-27-44)32-7-15-36(16-8-32)45-24-20-41-28-45/h1-28H.
What are the key properties of 1-[4-[tris(4-imidazol-1-ylphenyl)methyl]phenyl]imidazole?
1-[4-[tris(4-imidazol-1-ylphenyl)methyl]phenyl]imidazole has a molecular weight of 584.69 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tris(4-imidazol-1-ylphenyl)methyl]phenyl]imidazole is sourced from PubChem (CID 91799111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).