2-chloro-6-(1-tritylimidazol-4-yl)benzaldehyde

C29H21ClN2O — CID 118917134

IUPAC2-chloro-6-(1-tritylimidazol-4-yl)benzaldehyde
SMILESO=Cc1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C29H21ClN2O/c30-27-18-10-17-25(26(27)20-33)28-19-32(21-31-28)29(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-21H
InChIKeyPOXNZHWRHVQRKH-UHFFFAOYSA-N
MW448.95 g/mol
LogP6.86
Rot. Bonds6

About 2-chloro-6-(1-tritylimidazol-4-yl)benzaldehyde

2-chloro-6-(1-tritylimidazol-4-yl)benzaldehyde (PubChem CID 118917134) has the molecular formula C29H21ClN2O and a molecular weight of 448.95 g/mol. Its IUPAC name is 2-chloro-6-(1-tritylimidazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(1-tritylimidazol-4-yl)benzaldehyde
PubChem CID118917134
Molecular FormulaC29H21ClN2O
Molecular Weight448.95 g/mol
Exact Mass448.13
IUPAC Name2-chloro-6-(1-tritylimidazol-4-yl)benzaldehyde
SMILESO=Cc1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C29H21ClN2O/c30-27-18-10-17-25(26(27)20-33)28-19-32(21-31-28)29(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-21H
InChIKeyPOXNZHWRHVQRKH-UHFFFAOYSA-N
XLogP6.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 56.86
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 2-chloro-6-(1-tritylimidazol-4-yl)benzaldehyde?
The IUPAC name of 2-chloro-6-(1-tritylimidazol-4-yl)benzaldehyde (CID 118917134) is 2-chloro-6-(1-tritylimidazol-4-yl)benzaldehyde.
What is the SMILES notation for 2-chloro-6-(1-tritylimidazol-4-yl)benzaldehyde?
The canonical SMILES for 2-chloro-6-(1-tritylimidazol-4-yl)benzaldehyde is O=Cc1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 2-chloro-6-(1-tritylimidazol-4-yl)benzaldehyde?
The InChIKey is POXNZHWRHVQRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN2O/c30-27-18-10-17-25(26(27)20-33)28-19-32(21-31-28)29(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-21H.
What are the key properties of 2-chloro-6-(1-tritylimidazol-4-yl)benzaldehyde?
2-chloro-6-(1-tritylimidazol-4-yl)benzaldehyde has a molecular weight of 448.95 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1-tritylimidazol-4-yl)benzaldehyde is sourced from PubChem (CID 118917134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).