2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal

C31H24N2O — CID 130300341

IUPAC2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal
SMILESO=CC(=Cc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H24N2O/c34-23-26(25-13-5-1-6-14-25)21-30-22-32-24-33(30)31(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-24H
InChIKeyMNCNULSATATHGS-UHFFFAOYSA-N
MW440.55 g/mol
LogP6.46
Rot. Bonds7

About 2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal

2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal (PubChem CID 130300341) has the molecular formula C31H24N2O and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal.

Molecular Properties

Compound Name2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal
PubChem CID130300341
Molecular FormulaC31H24N2O
Molecular Weight440.55 g/mol
Exact Mass440.19
IUPAC Name2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal
SMILESO=CC(=Cc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H24N2O/c34-23-26(25-13-5-1-6-14-25)21-30-22-32-24-33(30)31(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-24H
InChIKeyMNCNULSATATHGS-UHFFFAOYSA-N
XLogP6.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal?
The IUPAC name of 2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal (CID 130300341) is 2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal.
What is the SMILES notation for 2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal?
The canonical SMILES for 2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal is O=CC(=Cc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal?
The InChIKey is MNCNULSATATHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O/c34-23-26(25-13-5-1-6-14-25)21-30-22-32-24-33(30)31(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-24H.
What are the key properties of 2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal?
2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal has a molecular weight of 440.55 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal is sourced from PubChem (CID 130300341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).