[1-(benzotriazol-2-yloxy)-4-(2-chlorophenyl)-4-(4-methylphenyl)-1-oxo-4-phenylbutan-2-yl]-tritylazanium

C48H40ClN4O2+ — CID 102439464

IUPAC[1-(benzotriazol-2-yloxy)-4-(2-chlorophenyl)-4-(4-methylphenyl)-1-oxo-4-phenylbutan-2-yl]-tritylazanium
SMILESCc1ccc(C(CC([NH2+]C(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)On2nc3ccccc3n2)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C48H39ClN4O2/c1-35-30-32-37(33-31-35)47(36-18-6-2-7-19-36,41-26-14-15-27-42(41)49)34-45(46(54)55-53-51-43-28-16-17-29-44(43)52-53)50-48(38-20-8-3-9-21-38,39-22-10-4-11-23-39)40-24-12-5-13-25-40/h2-33,45,50H,34H2,1H3/p+1
InChIKeyOVQZPSFPHXEUMM-UHFFFAOYSA-O
MW740.33 g/mol
LogP8.70
Rot. Bonds12

About [1-(benzotriazol-2-yloxy)-4-(2-chlorophenyl)-4-(4-methylphenyl)-1-oxo-4-phenylbutan-2-yl]-tritylazanium

[1-(benzotriazol-2-yloxy)-4-(2-chlorophenyl)-4-(4-methylphenyl)-1-oxo-4-phenylbutan-2-yl]-tritylazanium (PubChem CID 102439464) has the molecular formula C48H40ClN4O2+ and a molecular weight of 740.33 g/mol. Its IUPAC name is [1-(benzotriazol-2-yloxy)-4-(2-chlorophenyl)-4-(4-methylphenyl)-1-oxo-4-phenylbutan-2-yl]-tritylazanium.

Molecular Properties

Compound Name[1-(benzotriazol-2-yloxy)-4-(2-chlorophenyl)-4-(4-methylphenyl)-1-oxo-4-phenylbutan-2-yl]-tritylazanium
PubChem CID102439464
Molecular FormulaC48H40ClN4O2+
Molecular Weight740.33 g/mol
Exact Mass739.28
IUPAC Name[1-(benzotriazol-2-yloxy)-4-(2-chlorophenyl)-4-(4-methylphenyl)-1-oxo-4-phenylbutan-2-yl]-tritylazanium
SMILESCc1ccc(C(CC([NH2+]C(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)On2nc3ccccc3n2)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C48H39ClN4O2/c1-35-30-32-37(33-31-35)47(36-18-6-2-7-19-36,41-26-14-15-27-42(41)49)34-45(46(54)55-53-51-43-28-16-17-29-44(43)52-53)50-48(38-20-8-3-9-21-38,39-22-10-4-11-23-39)40-24-12-5-13-25-40/h2-33,45,50H,34H2,1H3/p+1
InChIKeyOVQZPSFPHXEUMM-UHFFFAOYSA-O
XLogP8.70
TPSA73.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.33
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [1-(benzotriazol-2-yloxy)-4-(2-chlorophenyl)-4-(4-methylphenyl)-1-oxo-4-phenylbutan-2-yl]-tritylazanium?
The IUPAC name of [1-(benzotriazol-2-yloxy)-4-(2-chlorophenyl)-4-(4-methylphenyl)-1-oxo-4-phenylbutan-2-yl]-tritylazanium (CID 102439464) is [1-(benzotriazol-2-yloxy)-4-(2-chlorophenyl)-4-(4-methylphenyl)-1-oxo-4-phenylbutan-2-yl]-tritylazanium.
What is the SMILES notation for [1-(benzotriazol-2-yloxy)-4-(2-chlorophenyl)-4-(4-methylphenyl)-1-oxo-4-phenylbutan-2-yl]-tritylazanium?
The canonical SMILES for [1-(benzotriazol-2-yloxy)-4-(2-chlorophenyl)-4-(4-methylphenyl)-1-oxo-4-phenylbutan-2-yl]-tritylazanium is Cc1ccc(C(CC([NH2+]C(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)On2nc3ccccc3n2)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of [1-(benzotriazol-2-yloxy)-4-(2-chlorophenyl)-4-(4-methylphenyl)-1-oxo-4-phenylbutan-2-yl]-tritylazanium?
The InChIKey is OVQZPSFPHXEUMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H39ClN4O2/c1-35-30-32-37(33-31-35)47(36-18-6-2-7-19-36,41-26-14-15-27-42(41)49)34-45(46(54)55-53-51-43-28-16-17-29-44(43)52-53)50-48(38-20-8-3-9-21-38,39-22-10-4-11-23-39)40-24-12-5-13-25-40/h2-33,45,50H,34H2,1H3/p+1.
What are the key properties of [1-(benzotriazol-2-yloxy)-4-(2-chlorophenyl)-4-(4-methylphenyl)-1-oxo-4-phenylbutan-2-yl]-tritylazanium?
[1-(benzotriazol-2-yloxy)-4-(2-chlorophenyl)-4-(4-methylphenyl)-1-oxo-4-phenylbutan-2-yl]-tritylazanium has a molecular weight of 740.33 g/mol, XLogP of 8.70, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzotriazol-2-yloxy)-4-(2-chlorophenyl)-4-(4-methylphenyl)-1-oxo-4-phenylbutan-2-yl]-tritylazanium is sourced from PubChem (CID 102439464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).