2-fluoro-4-(3-tritylbenzimidazol-5-yl)benzaldehyde

C33H23FN2O — CID 87471236

IUPAC2-fluoro-4-(3-tritylbenzimidazol-5-yl)benzaldehyde
SMILESO=Cc1ccc(-c2ccc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3c2)cc1F
InChIInChI=1S/C33H23FN2O/c34-30-20-24(16-17-26(30)22-37)25-18-19-31-32(21-25)36(23-35-31)33(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-23H
InChIKeyLCAXRSITTZSBGX-UHFFFAOYSA-N
MW482.56 g/mol
LogP7.50
Rot. Bonds6

About 2-fluoro-4-(3-tritylbenzimidazol-5-yl)benzaldehyde

2-fluoro-4-(3-tritylbenzimidazol-5-yl)benzaldehyde (PubChem CID 87471236) has the molecular formula C33H23FN2O and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-fluoro-4-(3-tritylbenzimidazol-5-yl)benzaldehyde.

Molecular Properties

Compound Name2-fluoro-4-(3-tritylbenzimidazol-5-yl)benzaldehyde
PubChem CID87471236
Molecular FormulaC33H23FN2O
Molecular Weight482.56 g/mol
Exact Mass482.18
IUPAC Name2-fluoro-4-(3-tritylbenzimidazol-5-yl)benzaldehyde
SMILESO=Cc1ccc(-c2ccc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3c2)cc1F
InChIInChI=1S/C33H23FN2O/c34-30-20-24(16-17-26(30)22-37)25-18-19-31-32(21-25)36(23-35-31)33(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-23H
InChIKeyLCAXRSITTZSBGX-UHFFFAOYSA-N
XLogP7.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-tritylbenzimidazol-5-yl)benzaldehyde
CID 87469633
4-(3-tritylbenzimidazol-5-yl)naphthalene-1-carbaldehyde
CID 87471249
6-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-1-tritylbenzimidazole
CID 140553001
2-fluoro-4-(1-methylbenzimidazol-5-yl)benzaldehyde
CID 59474411
[5-(3-fluoro-4-formylphenyl)benzimidazol-1-yl]thallium
CID 143629688
5,6-dimethyl-1-tritylbenzimidazole
CID 68814064
1-(2-methylpropyl)-6-(3-tritylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68850467
2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 139695694
3-fluoro-4-(4-methyl-1-tritylbenzimidazol-5-yl)benzaldehyde
CID 91333960
5-methyl-3-tritylimidazole-4-carbaldehyde
CID 19860553
[6-(2,3-difluoro-4-formylphenyl)benzimidazol-1-yl]thallium
CID 143629701
3-[1-(2-fluorophenyl)imidazo[4,5-c]quinolin-8-yl]benzaldehyde
CID 159172326

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-tritylbenzimidazol-5-yl)benzaldehyde?
The IUPAC name of 2-fluoro-4-(3-tritylbenzimidazol-5-yl)benzaldehyde (CID 87471236) is 2-fluoro-4-(3-tritylbenzimidazol-5-yl)benzaldehyde.
What is the SMILES notation for 2-fluoro-4-(3-tritylbenzimidazol-5-yl)benzaldehyde?
The canonical SMILES for 2-fluoro-4-(3-tritylbenzimidazol-5-yl)benzaldehyde is O=Cc1ccc(-c2ccc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3c2)cc1F.
What is the InChIKey of 2-fluoro-4-(3-tritylbenzimidazol-5-yl)benzaldehyde?
The InChIKey is LCAXRSITTZSBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23FN2O/c34-30-20-24(16-17-26(30)22-37)25-18-19-31-32(21-25)36(23-35-31)33(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-23H.
What are the key properties of 2-fluoro-4-(3-tritylbenzimidazol-5-yl)benzaldehyde?
2-fluoro-4-(3-tritylbenzimidazol-5-yl)benzaldehyde has a molecular weight of 482.56 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-tritylbenzimidazol-5-yl)benzaldehyde is sourced from PubChem (CID 87471236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).