2-(3-nitrophenyl)-1-(1-tritylimidazol-4-yl)ethanol

C30H25N3O3 — CID 22186071

IUPAC2-(3-nitrophenyl)-1-(1-tritylimidazol-4-yl)ethanol
SMILESO=[N+]([O-])c1cccc(CC(O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1
InChIInChI=1S/C30H25N3O3/c34-29(20-23-11-10-18-27(19-23)33(35)36)28-21-32(22-31-28)30(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-19,21-22,29,34H,20H2
InChIKeyYRPJXPKTNXXWCJ-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.91
Rot. Bonds8

About 2-(3-nitrophenyl)-1-(1-tritylimidazol-4-yl)ethanol

2-(3-nitrophenyl)-1-(1-tritylimidazol-4-yl)ethanol (PubChem CID 22186071) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-1-(1-tritylimidazol-4-yl)ethanol.

Molecular Properties

Compound Name2-(3-nitrophenyl)-1-(1-tritylimidazol-4-yl)ethanol
PubChem CID22186071
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Name2-(3-nitrophenyl)-1-(1-tritylimidazol-4-yl)ethanol
SMILESO=[N+]([O-])c1cccc(CC(O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1
InChIInChI=1S/C30H25N3O3/c34-29(20-23-11-10-18-27(19-23)33(35)36)28-21-32(22-31-28)30(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-19,21-22,29,34H,20H2
InChIKeyYRPJXPKTNXXWCJ-UHFFFAOYSA-N
XLogP5.91
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-nitrophenyl)-1-(1-tritylimidazol-4-yl)ethanol?
The IUPAC name of 2-(3-nitrophenyl)-1-(1-tritylimidazol-4-yl)ethanol (CID 22186071) is 2-(3-nitrophenyl)-1-(1-tritylimidazol-4-yl)ethanol.
What is the SMILES notation for 2-(3-nitrophenyl)-1-(1-tritylimidazol-4-yl)ethanol?
The canonical SMILES for 2-(3-nitrophenyl)-1-(1-tritylimidazol-4-yl)ethanol is O=[N+]([O-])c1cccc(CC(O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1.
What is the InChIKey of 2-(3-nitrophenyl)-1-(1-tritylimidazol-4-yl)ethanol?
The InChIKey is YRPJXPKTNXXWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3/c34-29(20-23-11-10-18-27(19-23)33(35)36)28-21-32(22-31-28)30(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-19,21-22,29,34H,20H2.
What are the key properties of 2-(3-nitrophenyl)-1-(1-tritylimidazol-4-yl)ethanol?
2-(3-nitrophenyl)-1-(1-tritylimidazol-4-yl)ethanol has a molecular weight of 475.55 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-1-(1-tritylimidazol-4-yl)ethanol is sourced from PubChem (CID 22186071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).