2,2,4,4,6,6-hexakis(2,4-dimethylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene

C48H56N3O6P3+2 — CID 87844133

IUPAC2,2,4,4,6,6-hexakis(2,4-dimethylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene
SMILESCc1ccc(OP2(Oc3ccc(C)cc3C)=N[P+](Oc3ccc(C)cc3C)(Oc3ccc(C)cc3C)N[P+](Oc3ccc(C)cc3C)(Oc3ccc(C)cc3C)N2)c(C)c1
InChIInChI=1S/C48H56N3O6P3/c1-31-13-19-43(37(7)25-31)52-58(53-44-20-14-32(2)26-38(44)8)49-59(54-45-21-15-33(3)27-39(45)9,55-46-22-16-34(4)28-40(46)10)51-60(50-58,56-47-23-17-35(5)29-41(47)11)57-48-24-18-36(6)30-42(48)12/h13-30,49-50H,1-12H3/q+2
InChIKeyNRJNGCHOEIDQPR-UHFFFAOYSA-N
MW863.91 g/mol
LogP14.66
Rot. Bonds12

About 2,2,4,4,6,6-hexakis(2,4-dimethylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene

2,2,4,4,6,6-hexakis(2,4-dimethylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene (PubChem CID 87844133) has the molecular formula C48H56N3O6P3+2 and a molecular weight of 863.91 g/mol. Its IUPAC name is 2,2,4,4,6,6-hexakis(2,4-dimethylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene.

Molecular Properties

Compound Name2,2,4,4,6,6-hexakis(2,4-dimethylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene
PubChem CID87844133
Molecular FormulaC48H56N3O6P3+2
Molecular Weight863.91 g/mol
Exact Mass863.34
IUPAC Name2,2,4,4,6,6-hexakis(2,4-dimethylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene
SMILESCc1ccc(OP2(Oc3ccc(C)cc3C)=N[P+](Oc3ccc(C)cc3C)(Oc3ccc(C)cc3C)N[P+](Oc3ccc(C)cc3C)(Oc3ccc(C)cc3C)N2)c(C)c1
InChIInChI=1S/C48H56N3O6P3/c1-31-13-19-43(37(7)25-31)52-58(53-44-20-14-32(2)26-38(44)8)49-59(54-45-21-15-33(3)27-39(45)9,55-46-22-16-34(4)28-40(46)10)51-60(50-58,56-47-23-17-35(5)29-41(47)11)57-48-24-18-36(6)30-42(48)12/h13-30,49-50H,1-12H3/q+2
InChIKeyNRJNGCHOEIDQPR-UHFFFAOYSA-N
XLogP14.66
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.91
LogP ≤ 514.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6,6-hexakis(2,4-dimethylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene?
The IUPAC name of 2,2,4,4,6,6-hexakis(2,4-dimethylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene (CID 87844133) is 2,2,4,4,6,6-hexakis(2,4-dimethylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene.
What is the SMILES notation for 2,2,4,4,6,6-hexakis(2,4-dimethylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene?
The canonical SMILES for 2,2,4,4,6,6-hexakis(2,4-dimethylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene is Cc1ccc(OP2(Oc3ccc(C)cc3C)=N[P+](Oc3ccc(C)cc3C)(Oc3ccc(C)cc3C)N[P+](Oc3ccc(C)cc3C)(Oc3ccc(C)cc3C)N2)c(C)c1.
What is the InChIKey of 2,2,4,4,6,6-hexakis(2,4-dimethylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene?
The InChIKey is NRJNGCHOEIDQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N3O6P3/c1-31-13-19-43(37(7)25-31)52-58(53-44-20-14-32(2)26-38(44)8)49-59(54-45-21-15-33(3)27-39(45)9,55-46-22-16-34(4)28-40(46)10)51-60(50-58,56-47-23-17-35(5)29-41(47)11)57-48-24-18-36(6)30-42(48)12/h13-30,49-50H,1-12H3/q+2.
What are the key properties of 2,2,4,4,6,6-hexakis(2,4-dimethylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene?
2,2,4,4,6,6-hexakis(2,4-dimethylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene has a molecular weight of 863.91 g/mol, XLogP of 14.66, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6,6-hexakis(2,4-dimethylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene is sourced from PubChem (CID 87844133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).