5-[(2,3-dimethyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol

C41H41N3O8P3+3 — CID 123167644

IUPAC5-[(2,3-dimethyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol
SMILESCC1N(C)[P+]2(Oc3ccccc3)C(N[P+](Oc3ccccc3)(Oc3ccccc3)N[P+]1(Oc1ccccc1)Oc1cc(O)cc(O)c1)C2Oc1ccccc1
InChIInChI=1S/C41H39N3O8P3/c1-31-44(2)53(48-35-20-10-4-11-21-35)40(41(53)47-34-18-8-3-9-19-34)42-55(51-37-24-14-6-15-25-37,52-38-26-16-7-17-27-38)43-54(31,49-36-22-12-5-13-23-36)50-39-29-32(45)28-33(46)30-39/h3-31,40-43H,1-2H3/q+1/p+2
InChIKeyWNUPUWFZAXUWME-UHFFFAOYSA-P
MW796.71 g/mol
LogP10.30
Rot. Bonds12

About 5-[(2,3-dimethyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol

5-[(2,3-dimethyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol (PubChem CID 123167644) has the molecular formula C41H41N3O8P3+3 and a molecular weight of 796.71 g/mol. Its IUPAC name is 5-[(2,3-dimethyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(2,3-dimethyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol
PubChem CID123167644
Molecular FormulaC41H41N3O8P3+3
Molecular Weight796.71 g/mol
Exact Mass796.21
IUPAC Name5-[(2,3-dimethyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol
SMILESCC1N(C)[P+]2(Oc3ccccc3)C(N[P+](Oc3ccccc3)(Oc3ccccc3)N[P+]1(Oc1ccccc1)Oc1cc(O)cc(O)c1)C2Oc1ccccc1
InChIInChI=1S/C41H39N3O8P3/c1-31-44(2)53(48-35-20-10-4-11-21-35)40(41(53)47-34-18-8-3-9-19-34)42-55(51-37-24-14-6-15-25-37,52-38-26-16-7-17-27-38)43-54(31,49-36-22-12-5-13-23-36)50-39-29-32(45)28-33(46)30-39/h3-31,40-43H,1-2H3/q+1/p+2
InChIKeyWNUPUWFZAXUWME-UHFFFAOYSA-P
XLogP10.30
TPSA123.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.71
LogP ≤ 510.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[(2,3-dimethyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol?
The IUPAC name of 5-[(2,3-dimethyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol (CID 123167644) is 5-[(2,3-dimethyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol.
What is the SMILES notation for 5-[(2,3-dimethyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol?
The canonical SMILES for 5-[(2,3-dimethyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol is CC1N(C)[P+]2(Oc3ccccc3)C(N[P+](Oc3ccccc3)(Oc3ccccc3)N[P+]1(Oc1ccccc1)Oc1cc(O)cc(O)c1)C2Oc1ccccc1.
What is the InChIKey of 5-[(2,3-dimethyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol?
The InChIKey is WNUPUWFZAXUWME-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H39N3O8P3/c1-31-44(2)53(48-35-20-10-4-11-21-35)40(41(53)47-34-18-8-3-9-19-34)42-55(51-37-24-14-6-15-25-37,52-38-26-16-7-17-27-38)43-54(31,49-36-22-12-5-13-23-36)50-39-29-32(45)28-33(46)30-39/h3-31,40-43H,1-2H3/q+1/p+2.
What are the key properties of 5-[(2,3-dimethyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol?
5-[(2,3-dimethyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol has a molecular weight of 796.71 g/mol, XLogP of 10.30, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol is sourced from PubChem (CID 123167644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).