1-methyl-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde

C27H24N2O — CID 86584019

IUPAC1-methyl-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde
SMILESCC1(C=O)CC1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C27H24N2O/c1-26(19-30)17-24(26)25-18-29(20-28-25)27(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18-20,24H,17H2,1H3
InChIKeyQITBANJYRDFZSS-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.42
Rot. Bonds6

About 1-methyl-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde

1-methyl-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde (PubChem CID 86584019) has the molecular formula C27H24N2O and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-methyl-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-methyl-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde
PubChem CID86584019
Molecular FormulaC27H24N2O
Molecular Weight392.50 g/mol
Exact Mass392.19
IUPAC Name1-methyl-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde
SMILESCC1(C=O)CC1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C27H24N2O/c1-26(19-30)17-24(26)25-18-29(20-28-25)27(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18-20,24H,17H2,1H3
InChIKeyQITBANJYRDFZSS-UHFFFAOYSA-N
XLogP5.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.42
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 1-methyl-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde?
The IUPAC name of 1-methyl-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde (CID 86584019) is 1-methyl-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-methyl-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-methyl-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde is CC1(C=O)CC1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 1-methyl-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde?
The InChIKey is QITBANJYRDFZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O/c1-26(19-30)17-24(26)25-18-29(20-28-25)27(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18-20,24H,17H2,1H3.
What are the key properties of 1-methyl-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde?
1-methyl-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde has a molecular weight of 392.50 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 86584019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).