4'-phenyl-6'-(trichloromethyl)spiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5-phosphacyclohexa-2,4,6-triene]

C15H9Cl3N3O2P — CID 5043530

IUPAC4'-phenyl-6'-(trichloromethyl)spiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5-phosphacyclohexa-2,4,6-triene]
SMILESClC(Cl)(Cl)C1=NP2(=NC(c3ccccc3)=N1)Oc1ccccc1O2
InChIInChI=1S/C15H9Cl3N3O2P/c16-15(17,18)14-19-13(10-6-2-1-3-7-10)20-24(21-14)22-11-8-4-5-9-12(11)23-24/h1-9H
InChIKeyVIGKTGBMJSZJFL-UHFFFAOYSA-N
MW400.59 g/mol
LogP5.63
Rot. Bonds1

About 4'-phenyl-6'-(trichloromethyl)spiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5-phosphacyclohexa-2,4,6-triene]

4'-phenyl-6'-(trichloromethyl)spiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5-phosphacyclohexa-2,4,6-triene] (PubChem CID 5043530) has the molecular formula C15H9Cl3N3O2P and a molecular weight of 400.59 g/mol. Its IUPAC name is 4'-phenyl-6'-(trichloromethyl)spiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5-phosphacyclohexa-2,4,6-triene].

Molecular Properties

Compound Name4'-phenyl-6'-(trichloromethyl)spiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5-phosphacyclohexa-2,4,6-triene]
PubChem CID5043530
Molecular FormulaC15H9Cl3N3O2P
Molecular Weight400.59 g/mol
Exact Mass398.95
IUPAC Name4'-phenyl-6'-(trichloromethyl)spiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5-phosphacyclohexa-2,4,6-triene]
SMILESClC(Cl)(Cl)C1=NP2(=NC(c3ccccc3)=N1)Oc1ccccc1O2
InChIInChI=1S/C15H9Cl3N3O2P/c16-15(17,18)14-19-13(10-6-2-1-3-7-10)20-24(21-14)22-11-8-4-5-9-12(11)23-24/h1-9H
InChIKeyVIGKTGBMJSZJFL-UHFFFAOYSA-N
XLogP5.63
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4'-phenyl-6'-(trichloromethyl)spiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5-phosphacyclohexa-2,4,6-triene]?
The IUPAC name of 4'-phenyl-6'-(trichloromethyl)spiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5-phosphacyclohexa-2,4,6-triene] (CID 5043530) is 4'-phenyl-6'-(trichloromethyl)spiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5-phosphacyclohexa-2,4,6-triene].
What is the SMILES notation for 4'-phenyl-6'-(trichloromethyl)spiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5-phosphacyclohexa-2,4,6-triene]?
The canonical SMILES for 4'-phenyl-6'-(trichloromethyl)spiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5-phosphacyclohexa-2,4,6-triene] is ClC(Cl)(Cl)C1=NP2(=NC(c3ccccc3)=N1)Oc1ccccc1O2.
What is the InChIKey of 4'-phenyl-6'-(trichloromethyl)spiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5-phosphacyclohexa-2,4,6-triene]?
The InChIKey is VIGKTGBMJSZJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N3O2P/c16-15(17,18)14-19-13(10-6-2-1-3-7-10)20-24(21-14)22-11-8-4-5-9-12(11)23-24/h1-9H.
What are the key properties of 4'-phenyl-6'-(trichloromethyl)spiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5-phosphacyclohexa-2,4,6-triene]?
4'-phenyl-6'-(trichloromethyl)spiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5-phosphacyclohexa-2,4,6-triene] has a molecular weight of 400.59 g/mol, XLogP of 5.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-phenyl-6'-(trichloromethyl)spiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5-phosphacyclohexa-2,4,6-triene] is sourced from PubChem (CID 5043530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).