3-tert-butyl-5-methyl-2-phenyl-4H-diazaphosphole

C13H19N2P — CID 23418590

IUPAC3-tert-butyl-5-methyl-2-phenyl-4H-diazaphosphole
SMILESCC1=NN(c2ccccc2)P(C(C)(C)C)C1
InChIInChI=1S/C13H19N2P/c1-11-10-16(13(2,3)4)15(14-11)12-8-6-5-7-9-12/h5-9H,10H2,1-4H3
InChIKeyVBHDUJVJZBMWGZ-UHFFFAOYSA-N
MW234.28 g/mol
LogP4.08
Rot. Bonds1

About 3-tert-butyl-5-methyl-2-phenyl-4H-diazaphosphole

3-tert-butyl-5-methyl-2-phenyl-4H-diazaphosphole (PubChem CID 23418590) has the molecular formula C13H19N2P and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-tert-butyl-5-methyl-2-phenyl-4H-diazaphosphole.

Molecular Properties

Compound Name3-tert-butyl-5-methyl-2-phenyl-4H-diazaphosphole
PubChem CID23418590
Molecular FormulaC13H19N2P
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC Name3-tert-butyl-5-methyl-2-phenyl-4H-diazaphosphole
SMILESCC1=NN(c2ccccc2)P(C(C)(C)C)C1
InChIInChI=1S/C13H19N2P/c1-11-10-16(13(2,3)4)15(14-11)12-8-6-5-7-9-12/h5-9H,10H2,1-4H3
InChIKeyVBHDUJVJZBMWGZ-UHFFFAOYSA-N
XLogP4.08
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-tert-butyl-5-methyl-2-phenyl-4H-diazaphosphole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methyl-2-phenyl-4H-diazaphosphole?
The IUPAC name of 3-tert-butyl-5-methyl-2-phenyl-4H-diazaphosphole (CID 23418590) is 3-tert-butyl-5-methyl-2-phenyl-4H-diazaphosphole.
What is the SMILES notation for 3-tert-butyl-5-methyl-2-phenyl-4H-diazaphosphole?
The canonical SMILES for 3-tert-butyl-5-methyl-2-phenyl-4H-diazaphosphole is CC1=NN(c2ccccc2)P(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-5-methyl-2-phenyl-4H-diazaphosphole?
The InChIKey is VBHDUJVJZBMWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2P/c1-11-10-16(13(2,3)4)15(14-11)12-8-6-5-7-9-12/h5-9H,10H2,1-4H3.
What are the key properties of 3-tert-butyl-5-methyl-2-phenyl-4H-diazaphosphole?
3-tert-butyl-5-methyl-2-phenyl-4H-diazaphosphole has a molecular weight of 234.28 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methyl-2-phenyl-4H-diazaphosphole is sourced from PubChem (CID 23418590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).