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

C40H38N3O12P3+2 — CID 123790307

IUPAC4-[[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
SMILESCC1N[P+]2(Oc3ccc(O)cc3)C(NP(Oc3ccc(O)cc3)(Oc3ccc(O)cc3)=N[P+]1(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/h2-26,39-42H,1H3,(H4-2,44,45,46,47,48,49)/p+2
InChIKeyVTELFEKOUKKPSB-UHFFFAOYSA-P
MW845.68 g/mol
LogP9.45
Rot. Bonds12

About 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

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 (PubChem CID 123790307) has the molecular formula C40H38N3O12P3+2 and a molecular weight of 845.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID123790307
Molecular FormulaC40H38N3O12P3+2
Molecular Weight845.68 g/mol
Exact Mass845.17
IUPAC Name4-[[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
SMILESCC1N[P+]2(Oc3ccc(O)cc3)C(NP(Oc3ccc(O)cc3)(Oc3ccc(O)cc3)=N[P+]1(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/h2-26,39-42H,1H3,(H4-2,44,45,46,47,48,49)/p+2
InChIKeyVTELFEKOUKKPSB-UHFFFAOYSA-P
XLogP9.45
TPSA213.18 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500845.68
LogP ≤ 59.45
H-Bond Donors ≤ 58
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-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1N[P+]2(Oc3ccc(O)cc3)C(NP(Oc3ccc(O)cc3)(Oc3ccc(O)cc3)=N[P+]1(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-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol?
The InChIKey is VTELFEKOUKKPSB-UHFFFAOYSA-P. 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/h2-26,39-42H,1H3,(H4-2,44,45,46,47,48,49)/p+2.
What are the key properties of 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?
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 has a molecular weight of 845.68 g/mol, XLogP of 9.45, 12 rotatable bonds, 8 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-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol is sourced from PubChem (CID 123790307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).