2-methanimidoyl-5-(1-tritylpyrazol-4-yl)aniline

C29H24N4 — CID 166841959

IUPAC2-methanimidoyl-5-(1-tritylpyrazol-4-yl)aniline
SMILES[H]/N=C/c1ccc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1N
InChIInChI=1S/C29H24N4/c30-19-23-17-16-22(18-28(23)31)24-20-32-33(21-24)29(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-21,30H,31H2/b30-19+
InChIKeyDWFJLSNNHGFJEY-NDZAJKAJSA-N
MW428.54 g/mol
LogP5.97
Rot. Bonds6

About 2-methanimidoyl-5-(1-tritylpyrazol-4-yl)aniline

2-methanimidoyl-5-(1-tritylpyrazol-4-yl)aniline (PubChem CID 166841959) has the molecular formula C29H24N4 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-methanimidoyl-5-(1-tritylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name2-methanimidoyl-5-(1-tritylpyrazol-4-yl)aniline
PubChem CID166841959
Molecular FormulaC29H24N4
Molecular Weight428.54 g/mol
Exact Mass428.20
IUPAC Name2-methanimidoyl-5-(1-tritylpyrazol-4-yl)aniline
SMILES[H]/N=C/c1ccc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1N
InChIInChI=1S/C29H24N4/c30-19-23-17-16-22(18-28(23)31)24-20-32-33(21-24)29(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-21,30H,31H2/b30-19+
InChIKeyDWFJLSNNHGFJEY-NDZAJKAJSA-N
XLogP5.97
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_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-methanimidoyl-5-(1-tritylpyrazol-4-yl)aniline?
The IUPAC name of 2-methanimidoyl-5-(1-tritylpyrazol-4-yl)aniline (CID 166841959) is 2-methanimidoyl-5-(1-tritylpyrazol-4-yl)aniline.
What is the SMILES notation for 2-methanimidoyl-5-(1-tritylpyrazol-4-yl)aniline?
The canonical SMILES for 2-methanimidoyl-5-(1-tritylpyrazol-4-yl)aniline is [H]/N=C/c1ccc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1N.
What is the InChIKey of 2-methanimidoyl-5-(1-tritylpyrazol-4-yl)aniline?
The InChIKey is DWFJLSNNHGFJEY-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H24N4/c30-19-23-17-16-22(18-28(23)31)24-20-32-33(21-24)29(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-21,30H,31H2/b30-19+.
What are the key properties of 2-methanimidoyl-5-(1-tritylpyrazol-4-yl)aniline?
2-methanimidoyl-5-(1-tritylpyrazol-4-yl)aniline has a molecular weight of 428.54 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-5-(1-tritylpyrazol-4-yl)aniline is sourced from PubChem (CID 166841959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).