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

C40H39N4O8P2+3 — CID 123160957

IUPAC5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-4-azonia-1,6-diphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol
SMILESCC1N[P+]2(Oc3ccccc3)C(N[P+](Oc3ccccc3)(Oc3ccccc3)N[N+]1(Oc1ccccc1)Oc1cc(O)cc(O)c1)C2Oc1ccccc1
InChIInChI=1S/C40H37N4O8P2/c1-30-41-53(50-35-21-11-4-12-22-35)39(40(53)47-33-17-7-2-8-18-33)42-54(51-36-23-13-5-14-24-36,52-37-25-15-6-16-26-37)43-44(30,48-34-19-9-3-10-20-34)49-38-28-31(45)27-32(46)29-38/h2-30,39-43H,1H3/q+1/p+2
InChIKeyMKFSEDVVNDHOQB-UHFFFAOYSA-P
MW765.72 g/mol
LogP8.75
Rot. Bonds12

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

5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-4-azonia-1,6-diphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol (PubChem CID 123160957) has the molecular formula C40H39N4O8P2+3 and a molecular weight of 765.72 g/mol. Its IUPAC name is 5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-4-azonia-1,6-diphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-4-azonia-1,6-diphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol
PubChem CID123160957
Molecular FormulaC40H39N4O8P2+3
Molecular Weight765.72 g/mol
Exact Mass765.22
IUPAC Name5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-4-azonia-1,6-diphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol
SMILESCC1N[P+]2(Oc3ccccc3)C(N[P+](Oc3ccccc3)(Oc3ccccc3)N[N+]1(Oc1ccccc1)Oc1cc(O)cc(O)c1)C2Oc1ccccc1
InChIInChI=1S/C40H37N4O8P2/c1-30-41-53(50-35-21-11-4-12-22-35)39(40(53)47-33-17-7-2-8-18-33)42-54(51-36-23-13-5-14-24-36,52-37-25-15-6-16-26-37)43-44(30,48-34-19-9-3-10-20-34)49-38-28-31(45)27-32(46)29-38/h2-30,39-43H,1H3/q+1/p+2
InChIKeyMKFSEDVVNDHOQB-UHFFFAOYSA-P
XLogP8.75
TPSA131.93 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.72
LogP ≤ 58.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-4-azonia-1,6-diphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol?
The IUPAC name of 5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-4-azonia-1,6-diphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol (CID 123160957) is 5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-4-azonia-1,6-diphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol.
What is the SMILES notation for 5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-4-azonia-1,6-diphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol?
The canonical SMILES for 5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-4-azonia-1,6-diphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol is CC1N[P+]2(Oc3ccccc3)C(N[P+](Oc3ccccc3)(Oc3ccccc3)N[N+]1(Oc1ccccc1)Oc1cc(O)cc(O)c1)C2Oc1ccccc1.
What is the InChIKey of 5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-4-azonia-1,6-diphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol?
The InChIKey is MKFSEDVVNDHOQB-UHFFFAOYSA-P. The full InChI is InChI=1S/C40H37N4O8P2/c1-30-41-53(50-35-21-11-4-12-22-35)39(40(53)47-33-17-7-2-8-18-33)42-54(51-36-23-13-5-14-24-36,52-37-25-15-6-16-26-37)43-44(30,48-34-19-9-3-10-20-34)49-38-28-31(45)27-32(46)29-38/h2-30,39-43H,1H3/q+1/p+2.
What are the key properties of 5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-4-azonia-1,6-diphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol?
5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-4-azonia-1,6-diphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol has a molecular weight of 765.72 g/mol, XLogP of 8.75, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-4-azonia-1,6-diphosphoniabicyclo[6.1.0]nonan-4-yl)oxy]benzene-1,3-diol is sourced from PubChem (CID 123160957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).