tris(4-imidazol-1-ylphenyl) borate

C27H21BN6O3 — CID 69353024

IUPACtris(4-imidazol-1-ylphenyl) borate
SMILESc1cn(-c2ccc(OB(Oc3ccc(-n4ccnc4)cc3)Oc3ccc(-n4ccnc4)cc3)cc2)cn1
InChIInChI=1S/C27H21BN6O3/c1-7-25(8-2-22(1)32-16-13-29-19-32)35-28(36-26-9-3-23(4-10-26)33-17-14-30-20-33)37-27-11-5-24(6-12-27)34-18-15-31-21-34/h1-21H
InChIKeyJPFRGZVCOCIJPW-UHFFFAOYSA-N
MW488.32 g/mol
LogP4.77
Rot. Bonds9

About tris(4-imidazol-1-ylphenyl) borate

tris(4-imidazol-1-ylphenyl) borate (PubChem CID 69353024) has the molecular formula C27H21BN6O3 and a molecular weight of 488.32 g/mol. Its IUPAC name is tris(4-imidazol-1-ylphenyl) borate.

Molecular Properties

Compound Nametris(4-imidazol-1-ylphenyl) borate
PubChem CID69353024
Molecular FormulaC27H21BN6O3
Molecular Weight488.32 g/mol
Exact Mass488.18
IUPAC Nametris(4-imidazol-1-ylphenyl) borate
SMILESc1cn(-c2ccc(OB(Oc3ccc(-n4ccnc4)cc3)Oc3ccc(-n4ccnc4)cc3)cc2)cn1
InChIInChI=1S/C27H21BN6O3/c1-7-25(8-2-22(1)32-16-13-29-19-32)35-28(36-26-9-3-23(4-10-26)33-17-14-30-20-33)37-27-11-5-24(6-12-27)34-18-15-31-21-34/h1-21H
InChIKeyJPFRGZVCOCIJPW-UHFFFAOYSA-N
XLogP4.77
TPSA81.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole
CID 162718283
1-[4-[(4-imidazol-1-ylphenoxy)methyl]phenyl]imidazole
CID 132544165
(4-imidazol-1-ylphenyl) acetate
CID 594823
1-(4-prop-2-enoxyphenyl)imidazole
CID 67611559
(4-imidazol-1-ylphenyl)arsane
CID 173134933
1-[4-[3,5-bis(4-imidazol-1-ylphenyl)phenyl]phenyl]imidazole
CID 102142171
1-(4-fluorophenyl)imidazole;hydrobromide
CID 175571353
4-imidazol-1-ylaniline;trihydrochloride
CID 68693958
1-(4-butan-2-yloxyphenyl)imidazole
CID 91295981
4-(4-imidazol-1-ylphenoxy)butan-1-ol
CID 91307784
1-(4-imidazol-1-ylphenoxy)-2-methylpropan-2-amine;dihydrochloride
CID 67689860
1-(4-hex-5-enoxyphenyl)imidazole
CID 86214589

Frequently Asked Questions

What is the IUPAC name of tris(4-imidazol-1-ylphenyl) borate?
The IUPAC name of tris(4-imidazol-1-ylphenyl) borate (CID 69353024) is tris(4-imidazol-1-ylphenyl) borate.
What is the SMILES notation for tris(4-imidazol-1-ylphenyl) borate?
The canonical SMILES for tris(4-imidazol-1-ylphenyl) borate is c1cn(-c2ccc(OB(Oc3ccc(-n4ccnc4)cc3)Oc3ccc(-n4ccnc4)cc3)cc2)cn1.
What is the InChIKey of tris(4-imidazol-1-ylphenyl) borate?
The InChIKey is JPFRGZVCOCIJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BN6O3/c1-7-25(8-2-22(1)32-16-13-29-19-32)35-28(36-26-9-3-23(4-10-26)33-17-14-30-20-33)37-27-11-5-24(6-12-27)34-18-15-31-21-34/h1-21H.
What are the key properties of tris(4-imidazol-1-ylphenyl) borate?
tris(4-imidazol-1-ylphenyl) borate has a molecular weight of 488.32 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-imidazol-1-ylphenyl) borate is sourced from PubChem (CID 69353024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).