3,6-difluoro-2-(1-tritylimidazol-4-yl)benzaldehyde

C29H20F2N2O — CID 118917124

IUPAC3,6-difluoro-2-(1-tritylimidazol-4-yl)benzaldehyde
SMILESO=Cc1c(F)ccc(F)c1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C29H20F2N2O/c30-25-16-17-26(31)28(24(25)19-34)27-18-33(20-32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-20H
InChIKeyVRMLVZBZNPZDPU-UHFFFAOYSA-N
MW450.49 g/mol
LogP6.48
Rot. Bonds6

About 3,6-difluoro-2-(1-tritylimidazol-4-yl)benzaldehyde

3,6-difluoro-2-(1-tritylimidazol-4-yl)benzaldehyde (PubChem CID 118917124) has the molecular formula C29H20F2N2O and a molecular weight of 450.49 g/mol. Its IUPAC name is 3,6-difluoro-2-(1-tritylimidazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name3,6-difluoro-2-(1-tritylimidazol-4-yl)benzaldehyde
PubChem CID118917124
Molecular FormulaC29H20F2N2O
Molecular Weight450.49 g/mol
Exact Mass450.15
IUPAC Name3,6-difluoro-2-(1-tritylimidazol-4-yl)benzaldehyde
SMILESO=Cc1c(F)ccc(F)c1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C29H20F2N2O/c30-25-16-17-26(31)28(24(25)19-34)27-18-33(20-32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-20H
InChIKeyVRMLVZBZNPZDPU-UHFFFAOYSA-N
XLogP6.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 56.48
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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Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-2-(1-tritylimidazol-4-yl)benzaldehyde?
The IUPAC name of 3,6-difluoro-2-(1-tritylimidazol-4-yl)benzaldehyde (CID 118917124) is 3,6-difluoro-2-(1-tritylimidazol-4-yl)benzaldehyde.
What is the SMILES notation for 3,6-difluoro-2-(1-tritylimidazol-4-yl)benzaldehyde?
The canonical SMILES for 3,6-difluoro-2-(1-tritylimidazol-4-yl)benzaldehyde is O=Cc1c(F)ccc(F)c1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 3,6-difluoro-2-(1-tritylimidazol-4-yl)benzaldehyde?
The InChIKey is VRMLVZBZNPZDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N2O/c30-25-16-17-26(31)28(24(25)19-34)27-18-33(20-32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-20H.
What are the key properties of 3,6-difluoro-2-(1-tritylimidazol-4-yl)benzaldehyde?
3,6-difluoro-2-(1-tritylimidazol-4-yl)benzaldehyde has a molecular weight of 450.49 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-2-(1-tritylimidazol-4-yl)benzaldehyde is sourced from PubChem (CID 118917124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).