3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C37H28N6O2 — CID 91520765

IUPAC3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cncn1Cc1ccc(-c2ccccc2C2(C(c3ccccc3)(c3ccccc3)c3ccccc3)N=NN=N2)cc1
InChIInChI=1S/C37H28N6O2/c44-35(45)34-24-38-26-43(34)25-27-20-22-28(23-21-27)32-18-10-11-19-33(32)37(39-41-42-40-37)36(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-24,26H,25H2,(H,44,45)
InChIKeyOKLXQVDIGHNUML-UHFFFAOYSA-N
MW588.67 g/mol
LogP8.32
Rot. Bonds9

About 3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 91520765) has the molecular formula C37H28N6O2 and a molecular weight of 588.67 g/mol. Its IUPAC name is 3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID91520765
Molecular FormulaC37H28N6O2
Molecular Weight588.67 g/mol
Exact Mass588.23
IUPAC Name3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cncn1Cc1ccc(-c2ccccc2C2(C(c3ccccc3)(c3ccccc3)c3ccccc3)N=NN=N2)cc1
InChIInChI=1S/C37H28N6O2/c44-35(45)34-24-38-26-43(34)25-27-20-22-28(23-21-27)32-18-10-11-19-33(32)37(39-41-42-40-37)36(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-24,26H,25H2,(H,44,45)
InChIKeyOKLXQVDIGHNUML-UHFFFAOYSA-N
XLogP8.32
TPSA104.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 91520765) is 3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is O=C(O)c1cncn1Cc1ccc(-c2ccccc2C2(C(c3ccccc3)(c3ccccc3)c3ccccc3)N=NN=N2)cc1.
What is the InChIKey of 3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is OKLXQVDIGHNUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N6O2/c44-35(45)34-24-38-26-43(34)25-27-20-22-28(23-21-27)32-18-10-11-19-33(32)37(39-41-42-40-37)36(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-24,26H,25H2,(H,44,45).
What are the key properties of 3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 588.67 g/mol, XLogP of 8.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 91520765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).