trans-(1R,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde

C26H22N2O — CID 11132624

IUPACtrans-(1R,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde
SMILESO=C[C@@H]1C[C@@H]1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C26H22N2O/c29-18-20-16-24(20)25-17-28(19-27-25)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,17-20,24H,16H2/t20-,24-/m0/s1
InChIKeyGOZJXLWEWJEBCW-RDPSFJRHSA-N
MW378.48 g/mol
LogP5.03
Rot. Bonds6

About trans-(1R,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde

trans-(1R,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde (PubChem CID 11132624) has the molecular formula C26H22N2O and a molecular weight of 378.48 g/mol. Its IUPAC name is trans-(1R,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde
PubChem CID11132624
Molecular FormulaC26H22N2O
Molecular Weight378.48 g/mol
Exact Mass378.17
IUPAC Nametrans-(1R,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde
SMILESO=C[C@@H]1C[C@@H]1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C26H22N2O/c29-18-20-16-24(20)25-17-28(19-27-25)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,17-20,24H,16H2/t20-,24-/m0/s1
InChIKeyGOZJXLWEWJEBCW-RDPSFJRHSA-N
XLogP5.03
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 55.03
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 trans-(1R,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde?
The IUPAC name of trans-(1R,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde (CID 11132624) is trans-(1R,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for trans-(1R,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde?
The canonical SMILES for trans-(1R,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde is O=C[C@@H]1C[C@@H]1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of trans-(1R,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde?
The InChIKey is GOZJXLWEWJEBCW-RDPSFJRHSA-N. The full InChI is InChI=1S/C26H22N2O/c29-18-20-16-24(20)25-17-28(19-27-25)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,17-20,24H,16H2/t20-,24-/m0/s1.
What are the key properties of trans-(1R,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde?
trans-(1R,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde has a molecular weight of 378.48 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 11132624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).