5-benzyl-8,8,10,10,12,12-hexachloro-1-methyl-1,5,7,9,11,13-hexaza-6λ5,8λ5,10λ5,12λ5-tetraphosphaspiro[5.7]trideca-6(13),7,9,11-tetraene

C11H16Cl6N6P4 — CID 177454306

IUPAC5-benzyl-8,8,10,10,12,12-hexachloro-1-methyl-1,5,7,9,11,13-hexaza-6λ5,8λ5,10λ5,12λ5-tetraphosphaspiro[5.7]trideca-6(13),7,9,11-tetraene
SMILESCN1CCCN(Cc2ccccc2)P12=NP(Cl)(Cl)=NP(Cl)(Cl)=NP(Cl)(Cl)=N2
InChIInChI=1S/C11H16Cl6N6P4/c1-22-8-5-9-23(10-11-6-3-2-4-7-11)27(22)20-25(14,15)18-24(12,13)19-26(16,17)21-27/h2-4,6-7H,5,8-10H2,1H3
InChIKeyJBQJBCMEGFOMHF-UHFFFAOYSA-N
MW568.91 g/mol
LogP10.06
Rot. Bonds2

About 5-benzyl-8,8,10,10,12,12-hexachloro-1-methyl-1,5,7,9,11,13-hexaza-6λ5,8λ5,10λ5,12λ5-tetraphosphaspiro[5.7]trideca-6(13),7,9,11-tetraene

5-benzyl-8,8,10,10,12,12-hexachloro-1-methyl-1,5,7,9,11,13-hexaza-6λ5,8λ5,10λ5,12λ5-tetraphosphaspiro[5.7]trideca-6(13),7,9,11-tetraene (PubChem CID 177454306) has the molecular formula C11H16Cl6N6P4 and a molecular weight of 568.91 g/mol. Its IUPAC name is 5-benzyl-8,8,10,10,12,12-hexachloro-1-methyl-1,5,7,9,11,13-hexaza-6λ5,8λ5,10λ5,12λ5-tetraphosphaspiro[5.7]trideca-6(13),7,9,11-tetraene.

Molecular Properties

Compound Name5-benzyl-8,8,10,10,12,12-hexachloro-1-methyl-1,5,7,9,11,13-hexaza-6λ5,8λ5,10λ5,12λ5-tetraphosphaspiro[5.7]trideca-6(13),7,9,11-tetraene
PubChem CID177454306
Molecular FormulaC11H16Cl6N6P4
Molecular Weight568.91 g/mol
Exact Mass565.85
IUPAC Name5-benzyl-8,8,10,10,12,12-hexachloro-1-methyl-1,5,7,9,11,13-hexaza-6λ5,8λ5,10λ5,12λ5-tetraphosphaspiro[5.7]trideca-6(13),7,9,11-tetraene
SMILESCN1CCCN(Cc2ccccc2)P12=NP(Cl)(Cl)=NP(Cl)(Cl)=NP(Cl)(Cl)=N2
InChIInChI=1S/C11H16Cl6N6P4/c1-22-8-5-9-23(10-11-6-3-2-4-7-11)27(22)20-25(14,15)18-24(12,13)19-26(16,17)21-27/h2-4,6-7H,5,8-10H2,1H3
InChIKeyJBQJBCMEGFOMHF-UHFFFAOYSA-N
XLogP10.06
TPSA55.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.91
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-benzyl-8,8,10,10,12,12-hexachloro-1-methyl-1,5,7,9,11,13-hexaza-6λ5,8λ5,10λ5,12λ5-tetraphosphaspiro[5.7]trideca-6(13),7,9,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-8,8,10,10,12,12-hexachloro-1-methyl-1,5,7,9,11,13-hexaza-6λ5,8λ5,10λ5,12λ5-tetraphosphaspiro[5.7]trideca-6(13),7,9,11-tetraene?
The IUPAC name of 5-benzyl-8,8,10,10,12,12-hexachloro-1-methyl-1,5,7,9,11,13-hexaza-6λ5,8λ5,10λ5,12λ5-tetraphosphaspiro[5.7]trideca-6(13),7,9,11-tetraene (CID 177454306) is 5-benzyl-8,8,10,10,12,12-hexachloro-1-methyl-1,5,7,9,11,13-hexaza-6λ5,8λ5,10λ5,12λ5-tetraphosphaspiro[5.7]trideca-6(13),7,9,11-tetraene.
What is the SMILES notation for 5-benzyl-8,8,10,10,12,12-hexachloro-1-methyl-1,5,7,9,11,13-hexaza-6λ5,8λ5,10λ5,12λ5-tetraphosphaspiro[5.7]trideca-6(13),7,9,11-tetraene?
The canonical SMILES for 5-benzyl-8,8,10,10,12,12-hexachloro-1-methyl-1,5,7,9,11,13-hexaza-6λ5,8λ5,10λ5,12λ5-tetraphosphaspiro[5.7]trideca-6(13),7,9,11-tetraene is CN1CCCN(Cc2ccccc2)P12=NP(Cl)(Cl)=NP(Cl)(Cl)=NP(Cl)(Cl)=N2.
What is the InChIKey of 5-benzyl-8,8,10,10,12,12-hexachloro-1-methyl-1,5,7,9,11,13-hexaza-6λ5,8λ5,10λ5,12λ5-tetraphosphaspiro[5.7]trideca-6(13),7,9,11-tetraene?
The InChIKey is JBQJBCMEGFOMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl6N6P4/c1-22-8-5-9-23(10-11-6-3-2-4-7-11)27(22)20-25(14,15)18-24(12,13)19-26(16,17)21-27/h2-4,6-7H,5,8-10H2,1H3.
What are the key properties of 5-benzyl-8,8,10,10,12,12-hexachloro-1-methyl-1,5,7,9,11,13-hexaza-6λ5,8λ5,10λ5,12λ5-tetraphosphaspiro[5.7]trideca-6(13),7,9,11-tetraene?
5-benzyl-8,8,10,10,12,12-hexachloro-1-methyl-1,5,7,9,11,13-hexaza-6λ5,8λ5,10λ5,12λ5-tetraphosphaspiro[5.7]trideca-6(13),7,9,11-tetraene has a molecular weight of 568.91 g/mol, XLogP of 10.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-8,8,10,10,12,12-hexachloro-1-methyl-1,5,7,9,11,13-hexaza-6λ5,8λ5,10λ5,12λ5-tetraphosphaspiro[5.7]trideca-6(13),7,9,11-tetraene is sourced from PubChem (CID 177454306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).