4-[[1,4,4,6,6-pentakis(4-hydroxyphenoxy)-3-methyl-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-9-yl]oxy]phenol

C40H36N3O12P3 — CID 118465504

IUPAC4-[[1,4,4,6,6-pentakis(4-hydroxyphenoxy)-3-methyl-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-9-yl]oxy]phenol
SMILESCC1N=P2(Oc3ccc(O)cc3)C(N=P(Oc3ccc(O)cc3)(Oc3ccc(O)cc3)N=P1(Oc1ccc(O)cc1)Oc1ccc(O)cc1)C2Oc1ccc(O)cc1
InChIInChI=1S/C40H36N3O12P3/c1-26-41-56(51-34-16-4-28(45)5-17-34)39(40(56)50-33-14-2-27(44)3-15-33)42-58(54-37-22-10-31(48)11-23-37,55-38-24-12-32(49)13-25-38)43-57(26,52-35-18-6-29(46)7-19-35)53-36-20-8-30(47)9-21-36/h2-26,39-40,44-49H,1H3
InChIKeyFBEDBSWOTVYIJV-UHFFFAOYSA-N
MW843.66 g/mol
LogP10.81
Rot. Bonds12

About 4-[[1,4,4,6,6-pentakis(4-hydroxyphenoxy)-3-methyl-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-9-yl]oxy]phenol

4-[[1,4,4,6,6-pentakis(4-hydroxyphenoxy)-3-methyl-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-9-yl]oxy]phenol (PubChem CID 118465504) has the molecular formula C40H36N3O12P3 and a molecular weight of 843.66 g/mol. Its IUPAC name is 4-[[1,4,4,6,6-pentakis(4-hydroxyphenoxy)-3-methyl-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-9-yl]oxy]phenol.

Molecular Properties

Compound Name4-[[1,4,4,6,6-pentakis(4-hydroxyphenoxy)-3-methyl-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-9-yl]oxy]phenol
PubChem CID118465504
Molecular FormulaC40H36N3O12P3
Molecular Weight843.66 g/mol
Exact Mass843.15
IUPAC Name4-[[1,4,4,6,6-pentakis(4-hydroxyphenoxy)-3-methyl-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-9-yl]oxy]phenol
SMILESCC1N=P2(Oc3ccc(O)cc3)C(N=P(Oc3ccc(O)cc3)(Oc3ccc(O)cc3)N=P1(Oc1ccc(O)cc1)Oc1ccc(O)cc1)C2Oc1ccc(O)cc1
InChIInChI=1S/C40H36N3O12P3/c1-26-41-56(51-34-16-4-28(45)5-17-34)39(40(56)50-33-14-2-27(44)3-15-33)42-58(54-37-22-10-31(48)11-23-37,55-38-24-12-32(49)13-25-38)43-57(26,52-35-18-6-29(46)7-19-35)53-36-20-8-30(47)9-21-36/h2-26,39-40,44-49H,1H3
InChIKeyFBEDBSWOTVYIJV-UHFFFAOYSA-N
XLogP10.81
TPSA213.84 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500843.66
LogP ≤ 510.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[[1,4,4,6,6-pentakis(4-hydroxyphenoxy)-3-methyl-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-9-yl]oxy]phenol with MolForge

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Related Compounds

4-[2-[4-[[4,6-bis[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-2,4,6-triphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]propan-2-yl]phenol
CID 177433190
4-[[1,4,4,6,6-pentakis(4-hydroxyphenoxy)-3-methyl-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol
CID 123790307
4-(2,4-dimethylcyclopentyl)oxyphenol
CID 159978575
4-aminooxyphenol
CID 67279043
4-[[1,4,4,6-tetrakis(4-hydroxyphenoxy)-3-methyl-6-phenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol
CID 123276392
benzene-1,4-diol;trimethyl(trimethylsilyloxy)silane
CID 21140435
4-[(4-hydroxyphenoxy)-dimethylsilyl]oxyphenol
CID 71038064
4-[(5-aminopyrimidin-2-yl)methoxy]phenol
CID 105470751
4-cycloheptyloxyphenol
CID 67178425
methane;4-methoxyphenol
CID 159494332
benzene-1,2-diol;4-methoxyphenol
CID 70292826
ethane;4-(2,2,3,3-tetramethylcyclobutyl)oxyphenol
CID 91429553

Frequently Asked Questions

What is the IUPAC name of 4-[[1,4,4,6,6-pentakis(4-hydroxyphenoxy)-3-methyl-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-9-yl]oxy]phenol?
The IUPAC name of 4-[[1,4,4,6,6-pentakis(4-hydroxyphenoxy)-3-methyl-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-9-yl]oxy]phenol (CID 118465504) is 4-[[1,4,4,6,6-pentakis(4-hydroxyphenoxy)-3-methyl-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-9-yl]oxy]phenol.
What is the SMILES notation for 4-[[1,4,4,6,6-pentakis(4-hydroxyphenoxy)-3-methyl-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-9-yl]oxy]phenol?
The canonical SMILES for 4-[[1,4,4,6,6-pentakis(4-hydroxyphenoxy)-3-methyl-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-9-yl]oxy]phenol is CC1N=P2(Oc3ccc(O)cc3)C(N=P(Oc3ccc(O)cc3)(Oc3ccc(O)cc3)N=P1(Oc1ccc(O)cc1)Oc1ccc(O)cc1)C2Oc1ccc(O)cc1.
What is the InChIKey of 4-[[1,4,4,6,6-pentakis(4-hydroxyphenoxy)-3-methyl-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-9-yl]oxy]phenol?
The InChIKey is FBEDBSWOTVYIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N3O12P3/c1-26-41-56(51-34-16-4-28(45)5-17-34)39(40(56)50-33-14-2-27(44)3-15-33)42-58(54-37-22-10-31(48)11-23-37,55-38-24-12-32(49)13-25-38)43-57(26,52-35-18-6-29(46)7-19-35)53-36-20-8-30(47)9-21-36/h2-26,39-40,44-49H,1H3.
What are the key properties of 4-[[1,4,4,6,6-pentakis(4-hydroxyphenoxy)-3-methyl-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-9-yl]oxy]phenol?
4-[[1,4,4,6,6-pentakis(4-hydroxyphenoxy)-3-methyl-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-9-yl]oxy]phenol has a molecular weight of 843.66 g/mol, XLogP of 10.81, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,4,4,6,6-pentakis(4-hydroxyphenoxy)-3-methyl-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-9-yl]oxy]phenol is sourced from PubChem (CID 118465504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).