8-tert-butyl-2,6-dichloro-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide

C18H17Cl2O2P — CID 15496683

IUPAC8-tert-butyl-2,6-dichloro-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide
SMILESCC(C)(C)c1cc(Cl)cc2c1OP(=O)(Cl)C=C2c1ccccc1
InChIInChI=1S/C18H17Cl2O2P/c1-18(2,3)16-10-13(19)9-14-15(12-7-5-4-6-8-12)11-23(20,21)22-17(14)16/h4-11H,1-3H3
InChIKeyRAQCMTGOFHTTQS-UHFFFAOYSA-N
MW367.21 g/mol
LogP6.85
Rot. Bonds1

About 8-tert-butyl-2,6-dichloro-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide

8-tert-butyl-2,6-dichloro-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide (PubChem CID 15496683) has the molecular formula C18H17Cl2O2P and a molecular weight of 367.21 g/mol. Its IUPAC name is 8-tert-butyl-2,6-dichloro-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide.

Molecular Properties

Compound Name8-tert-butyl-2,6-dichloro-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide
PubChem CID15496683
Molecular FormulaC18H17Cl2O2P
Molecular Weight367.21 g/mol
Exact Mass366.03
IUPAC Name8-tert-butyl-2,6-dichloro-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide
SMILESCC(C)(C)c1cc(Cl)cc2c1OP(=O)(Cl)C=C2c1ccccc1
InChIInChI=1S/C18H17Cl2O2P/c1-18(2,3)16-10-13(19)9-14-15(12-7-5-4-6-8-12)11-23(20,21)22-17(14)16/h4-11H,1-3H3
InChIKeyRAQCMTGOFHTTQS-UHFFFAOYSA-N
XLogP6.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.21
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-tert-butyl-2,6-dichloro-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide 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 8-tert-butyl-2,6-dichloro-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide?
The IUPAC name of 8-tert-butyl-2,6-dichloro-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide (CID 15496683) is 8-tert-butyl-2,6-dichloro-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide.
What is the SMILES notation for 8-tert-butyl-2,6-dichloro-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide?
The canonical SMILES for 8-tert-butyl-2,6-dichloro-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide is CC(C)(C)c1cc(Cl)cc2c1OP(=O)(Cl)C=C2c1ccccc1.
What is the InChIKey of 8-tert-butyl-2,6-dichloro-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide?
The InChIKey is RAQCMTGOFHTTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2O2P/c1-18(2,3)16-10-13(19)9-14-15(12-7-5-4-6-8-12)11-23(20,21)22-17(14)16/h4-11H,1-3H3.
What are the key properties of 8-tert-butyl-2,6-dichloro-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide?
8-tert-butyl-2,6-dichloro-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide has a molecular weight of 367.21 g/mol, XLogP of 6.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2,6-dichloro-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide is sourced from PubChem (CID 15496683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).