4-[2,4,4,6,6-pentakis(4-hydroxyphenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenol

C36H30N3O6P3 — CID 139975539

IUPAC4-[2,4,4,6,6-pentakis(4-hydroxyphenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenol
SMILESOc1ccc(P2(c3ccc(O)cc3)=NP(c3ccc(O)cc3)(c3ccc(O)cc3)=NP(c3ccc(O)cc3)(c3ccc(O)cc3)=N2)cc1
InChIInChI=1S/C36H30N3O6P3/c40-25-1-13-31(14-2-25)46(32-15-3-26(41)4-16-32)37-47(33-17-5-27(42)6-18-33,34-19-7-28(43)8-20-34)39-48(38-46,35-21-9-29(44)10-22-35)36-23-11-30(45)12-24-36/h1-24,40-45H
InChIKeyHZMHAFDUEGEZHC-UHFFFAOYSA-N
MW693.57 g/mol
LogP6.54
Rot. Bonds6

About 4-[2,4,4,6,6-pentakis(4-hydroxyphenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenol

4-[2,4,4,6,6-pentakis(4-hydroxyphenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenol (PubChem CID 139975539) has the molecular formula C36H30N3O6P3 and a molecular weight of 693.57 g/mol. Its IUPAC name is 4-[2,4,4,6,6-pentakis(4-hydroxyphenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenol.

Molecular Properties

Compound Name4-[2,4,4,6,6-pentakis(4-hydroxyphenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenol
PubChem CID139975539
Molecular FormulaC36H30N3O6P3
Molecular Weight693.57 g/mol
Exact Mass693.13
IUPAC Name4-[2,4,4,6,6-pentakis(4-hydroxyphenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenol
SMILESOc1ccc(P2(c3ccc(O)cc3)=NP(c3ccc(O)cc3)(c3ccc(O)cc3)=NP(c3ccc(O)cc3)(c3ccc(O)cc3)=N2)cc1
InChIInChI=1S/C36H30N3O6P3/c40-25-1-13-31(14-2-25)46(32-15-3-26(41)4-16-32)37-47(33-17-5-27(42)6-18-33,34-19-7-28(43)8-20-34)39-48(38-46,35-21-9-29(44)10-22-35)36-23-11-30(45)12-24-36/h1-24,40-45H
InChIKeyHZMHAFDUEGEZHC-UHFFFAOYSA-N
XLogP6.54
TPSA158.46 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.57
LogP ≤ 56.54
H-Bond Donors ≤ 56
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 4-[2,4,4,6,6-pentakis(4-hydroxyphenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenol?
The IUPAC name of 4-[2,4,4,6,6-pentakis(4-hydroxyphenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenol (CID 139975539) is 4-[2,4,4,6,6-pentakis(4-hydroxyphenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenol.
What is the SMILES notation for 4-[2,4,4,6,6-pentakis(4-hydroxyphenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenol?
The canonical SMILES for 4-[2,4,4,6,6-pentakis(4-hydroxyphenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenol is Oc1ccc(P2(c3ccc(O)cc3)=NP(c3ccc(O)cc3)(c3ccc(O)cc3)=NP(c3ccc(O)cc3)(c3ccc(O)cc3)=N2)cc1.
What is the InChIKey of 4-[2,4,4,6,6-pentakis(4-hydroxyphenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenol?
The InChIKey is HZMHAFDUEGEZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N3O6P3/c40-25-1-13-31(14-2-25)46(32-15-3-26(41)4-16-32)37-47(33-17-5-27(42)6-18-33,34-19-7-28(43)8-20-34)39-48(38-46,35-21-9-29(44)10-22-35)36-23-11-30(45)12-24-36/h1-24,40-45H.
What are the key properties of 4-[2,4,4,6,6-pentakis(4-hydroxyphenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenol?
4-[2,4,4,6,6-pentakis(4-hydroxyphenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenol has a molecular weight of 693.57 g/mol, XLogP of 6.54, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4,4,6,6-pentakis(4-hydroxyphenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenol is sourced from PubChem (CID 139975539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).