4,4,6,6-tetrachlorospiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2'-3,4-dihydrobenzo[h][1,3,2]benzoxazaphosphinine]

C11H9Cl4N4OP3 — CID 101449571

IUPAC4,4,6,6-tetrachlorospiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2'-3,4-dihydrobenzo[h][1,3,2]benzoxazaphosphinine]
SMILESClP1(Cl)=NP(Cl)(Cl)=NP2(=N1)NCc1ccc3ccccc3c1O2
InChIInChI=1S/C11H9Cl4N4OP3/c12-21(13)17-22(14,15)19-23(18-21)16-7-9-6-5-8-3-1-2-4-10(8)11(9)20-23/h1-6,16H,7H2
InChIKeyJTUFXIQLRRUCDK-UHFFFAOYSA-N
MW447.95 g/mol
LogP8.13
Rot. Bonds

About 4,4,6,6-tetrachlorospiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2'-3,4-dihydrobenzo[h][1,3,2]benzoxazaphosphinine]

4,4,6,6-tetrachlorospiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2'-3,4-dihydrobenzo[h][1,3,2]benzoxazaphosphinine] (PubChem CID 101449571) has the molecular formula C11H9Cl4N4OP3 and a molecular weight of 447.95 g/mol. Its IUPAC name is 4,4,6,6-tetrachlorospiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2'-3,4-dihydrobenzo[h][1,3,2]benzoxazaphosphinine].

Molecular Properties

Compound Name4,4,6,6-tetrachlorospiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2'-3,4-dihydrobenzo[h][1,3,2]benzoxazaphosphinine]
PubChem CID101449571
Molecular FormulaC11H9Cl4N4OP3
Molecular Weight447.95 g/mol
Exact Mass445.87
IUPAC Name4,4,6,6-tetrachlorospiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2'-3,4-dihydrobenzo[h][1,3,2]benzoxazaphosphinine]
SMILESClP1(Cl)=NP(Cl)(Cl)=NP2(=N1)NCc1ccc3ccccc3c1O2
InChIInChI=1S/C11H9Cl4N4OP3/c12-21(13)17-22(14,15)19-23(18-21)16-7-9-6-5-8-3-1-2-4-10(8)11(9)20-23/h1-6,16H,7H2
InChIKeyJTUFXIQLRRUCDK-UHFFFAOYSA-N
XLogP8.13
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.95
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,4,6,6-tetrachlorospiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2'-3,4-dihydrobenzo[h][1,3,2]benzoxazaphosphinine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,6,6-tetrachlorospiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2'-3,4-dihydrobenzo[h][1,3,2]benzoxazaphosphinine]?
The IUPAC name of 4,4,6,6-tetrachlorospiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2'-3,4-dihydrobenzo[h][1,3,2]benzoxazaphosphinine] (CID 101449571) is 4,4,6,6-tetrachlorospiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2'-3,4-dihydrobenzo[h][1,3,2]benzoxazaphosphinine].
What is the SMILES notation for 4,4,6,6-tetrachlorospiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2'-3,4-dihydrobenzo[h][1,3,2]benzoxazaphosphinine]?
The canonical SMILES for 4,4,6,6-tetrachlorospiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2'-3,4-dihydrobenzo[h][1,3,2]benzoxazaphosphinine] is ClP1(Cl)=NP(Cl)(Cl)=NP2(=N1)NCc1ccc3ccccc3c1O2.
What is the InChIKey of 4,4,6,6-tetrachlorospiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2'-3,4-dihydrobenzo[h][1,3,2]benzoxazaphosphinine]?
The InChIKey is JTUFXIQLRRUCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl4N4OP3/c12-21(13)17-22(14,15)19-23(18-21)16-7-9-6-5-8-3-1-2-4-10(8)11(9)20-23/h1-6,16H,7H2.
What are the key properties of 4,4,6,6-tetrachlorospiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2'-3,4-dihydrobenzo[h][1,3,2]benzoxazaphosphinine]?
4,4,6,6-tetrachlorospiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2'-3,4-dihydrobenzo[h][1,3,2]benzoxazaphosphinine] has a molecular weight of 447.95 g/mol, XLogP of 8.13, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6,6-tetrachlorospiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2'-3,4-dihydrobenzo[h][1,3,2]benzoxazaphosphinine] is sourced from PubChem (CID 101449571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).