2,4,5-tris(4-bromophenyl)-1-hexylimidazole

C27H25Br3N2 — CID 171717136

IUPAC2,4,5-tris(4-bromophenyl)-1-hexylimidazole
SMILESCCCCCCn1c(-c2ccc(Br)cc2)nc(-c2ccc(Br)cc2)c1-c1ccc(Br)cc1
InChIInChI=1S/C27H25Br3N2/c1-2-3-4-5-18-32-26(20-8-14-23(29)15-9-20)25(19-6-12-22(28)13-7-19)31-27(32)21-10-16-24(30)17-11-21/h6-17H,2-5,18H2,1H3
InChIKeyBPGDONCDZXGSSG-UHFFFAOYSA-N
MW617.22 g/mol
LogP9.75
Rot. Bonds8

About 2,4,5-tris(4-bromophenyl)-1-hexylimidazole

2,4,5-tris(4-bromophenyl)-1-hexylimidazole (PubChem CID 171717136) has the molecular formula C27H25Br3N2 and a molecular weight of 617.22 g/mol. Its IUPAC name is 2,4,5-tris(4-bromophenyl)-1-hexylimidazole.

Molecular Properties

Compound Name2,4,5-tris(4-bromophenyl)-1-hexylimidazole
PubChem CID171717136
Molecular FormulaC27H25Br3N2
Molecular Weight617.22 g/mol
Exact Mass613.96
IUPAC Name2,4,5-tris(4-bromophenyl)-1-hexylimidazole
SMILESCCCCCCn1c(-c2ccc(Br)cc2)nc(-c2ccc(Br)cc2)c1-c1ccc(Br)cc1
InChIInChI=1S/C27H25Br3N2/c1-2-3-4-5-18-32-26(20-8-14-23(29)15-9-20)25(19-6-12-22(28)13-7-19)31-27(32)21-10-16-24(30)17-11-21/h6-17H,2-5,18H2,1H3
InChIKeyBPGDONCDZXGSSG-UHFFFAOYSA-N
XLogP9.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.22
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-tris(4-bromophenyl)-1-hexylimidazole?
The IUPAC name of 2,4,5-tris(4-bromophenyl)-1-hexylimidazole (CID 171717136) is 2,4,5-tris(4-bromophenyl)-1-hexylimidazole.
What is the SMILES notation for 2,4,5-tris(4-bromophenyl)-1-hexylimidazole?
The canonical SMILES for 2,4,5-tris(4-bromophenyl)-1-hexylimidazole is CCCCCCn1c(-c2ccc(Br)cc2)nc(-c2ccc(Br)cc2)c1-c1ccc(Br)cc1.
What is the InChIKey of 2,4,5-tris(4-bromophenyl)-1-hexylimidazole?
The InChIKey is BPGDONCDZXGSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Br3N2/c1-2-3-4-5-18-32-26(20-8-14-23(29)15-9-20)25(19-6-12-22(28)13-7-19)31-27(32)21-10-16-24(30)17-11-21/h6-17H,2-5,18H2,1H3.
What are the key properties of 2,4,5-tris(4-bromophenyl)-1-hexylimidazole?
2,4,5-tris(4-bromophenyl)-1-hexylimidazole has a molecular weight of 617.22 g/mol, XLogP of 9.75, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tris(4-bromophenyl)-1-hexylimidazole is sourced from PubChem (CID 171717136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).