5-bromo-3-trityl-1H-benzimidazol-2-one

C26H19BrN2O — CID 69256643

IUPAC5-bromo-3-trityl-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(Br)cc2n1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H19BrN2O/c27-22-16-17-23-24(18-22)29(25(30)28-23)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H,28,30)
InChIKeyOOQCVURTLZGVDC-UHFFFAOYSA-N
MW455.36 g/mol
LogP5.93
Rot. Bonds4

About 5-bromo-3-trityl-1H-benzimidazol-2-one

5-bromo-3-trityl-1H-benzimidazol-2-one (PubChem CID 69256643) has the molecular formula C26H19BrN2O and a molecular weight of 455.36 g/mol. Its IUPAC name is 5-bromo-3-trityl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-3-trityl-1H-benzimidazol-2-one
PubChem CID69256643
Molecular FormulaC26H19BrN2O
Molecular Weight455.36 g/mol
Exact Mass454.07
IUPAC Name5-bromo-3-trityl-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(Br)cc2n1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H19BrN2O/c27-22-16-17-23-24(18-22)29(25(30)28-23)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H,28,30)
InChIKeyOOQCVURTLZGVDC-UHFFFAOYSA-N
XLogP5.93
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-bromo-3-trityl-1H-benzimidazol-2-one?
The IUPAC name of 5-bromo-3-trityl-1H-benzimidazol-2-one (CID 69256643) is 5-bromo-3-trityl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-bromo-3-trityl-1H-benzimidazol-2-one?
The canonical SMILES for 5-bromo-3-trityl-1H-benzimidazol-2-one is O=c1[nH]c2ccc(Br)cc2n1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-bromo-3-trityl-1H-benzimidazol-2-one?
The InChIKey is OOQCVURTLZGVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN2O/c27-22-16-17-23-24(18-22)29(25(30)28-23)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H,28,30).
What are the key properties of 5-bromo-3-trityl-1H-benzimidazol-2-one?
5-bromo-3-trityl-1H-benzimidazol-2-one has a molecular weight of 455.36 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-trityl-1H-benzimidazol-2-one is sourced from PubChem (CID 69256643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).