4-bromo-6-tert-butyl-2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole

C28H26BrO2P — CID 11237464

IUPAC4-bromo-6-tert-butyl-2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole
SMILESCC(C)(C)c1cc(Br)c2c(c1)OP(c1ccccc1)(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C28H26BrO2P/c1-28(2,3)21-19-25(29)27-26(20-21)30-32(31-27,22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-20H,1-3H3
InChIKeyCRJWFJBQHHJEGW-UHFFFAOYSA-N
MW505.39 g/mol
LogP6.88
Rot. Bonds3

About 4-bromo-6-tert-butyl-2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole

4-bromo-6-tert-butyl-2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole (PubChem CID 11237464) has the molecular formula C28H26BrO2P and a molecular weight of 505.39 g/mol. Its IUPAC name is 4-bromo-6-tert-butyl-2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole.

Molecular Properties

Compound Name4-bromo-6-tert-butyl-2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole
PubChem CID11237464
Molecular FormulaC28H26BrO2P
Molecular Weight505.39 g/mol
Exact Mass504.09
IUPAC Name4-bromo-6-tert-butyl-2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole
SMILESCC(C)(C)c1cc(Br)c2c(c1)OP(c1ccccc1)(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C28H26BrO2P/c1-28(2,3)21-19-25(29)27-26(20-21)30-32(31-27,22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-20H,1-3H3
InChIKeyCRJWFJBQHHJEGW-UHFFFAOYSA-N
XLogP6.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.39
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-6-tert-butyl-2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole 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 4-bromo-6-tert-butyl-2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole?
The IUPAC name of 4-bromo-6-tert-butyl-2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole (CID 11237464) is 4-bromo-6-tert-butyl-2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole.
What is the SMILES notation for 4-bromo-6-tert-butyl-2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole?
The canonical SMILES for 4-bromo-6-tert-butyl-2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole is CC(C)(C)c1cc(Br)c2c(c1)OP(c1ccccc1)(c1ccccc1)(c1ccccc1)O2.
What is the InChIKey of 4-bromo-6-tert-butyl-2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole?
The InChIKey is CRJWFJBQHHJEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrO2P/c1-28(2,3)21-19-25(29)27-26(20-21)30-32(31-27,22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-20H,1-3H3.
What are the key properties of 4-bromo-6-tert-butyl-2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole?
4-bromo-6-tert-butyl-2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole has a molecular weight of 505.39 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-tert-butyl-2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole is sourced from PubChem (CID 11237464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).