5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-4-yl)oxy]benzene-1,3-diol

C40H36N3O8P3 — CID 118465580

IUPAC5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-4-yl)oxy]benzene-1,3-diol
SMILESCC1N=P2(Oc3ccccc3)C(N=P(Oc3ccccc3)(Oc3ccccc3)N=P1(Oc1ccccc1)Oc1cc(O)cc(O)c1)C2Oc1ccccc1
InChIInChI=1S/C40H36N3O8P3/c1-30-41-52(47-34-19-9-3-10-20-34)39(40(52)46-33-17-7-2-8-18-33)42-54(50-36-23-13-5-14-24-36,51-37-25-15-6-16-26-37)43-53(30,48-35-21-11-4-12-22-35)49-38-28-31(44)27-32(45)29-38/h2-30,39-40,44-45H,1H3
InChIKeyIEBIAXJBWILDQE-UHFFFAOYSA-N
MW779.66 g/mol
LogP11.99
Rot. Bonds12

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

5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-4-yl)oxy]benzene-1,3-diol (PubChem CID 118465580) has the molecular formula C40H36N3O8P3 and a molecular weight of 779.66 g/mol. Its IUPAC name is 5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-4-yl)oxy]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-4-yl)oxy]benzene-1,3-diol
PubChem CID118465580
Molecular FormulaC40H36N3O8P3
Molecular Weight779.66 g/mol
Exact Mass779.17
IUPAC Name5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-4-yl)oxy]benzene-1,3-diol
SMILESCC1N=P2(Oc3ccccc3)C(N=P(Oc3ccccc3)(Oc3ccccc3)N=P1(Oc1ccccc1)Oc1cc(O)cc(O)c1)C2Oc1ccccc1
InChIInChI=1S/C40H36N3O8P3/c1-30-41-52(47-34-19-9-3-10-20-34)39(40(52)46-33-17-7-2-8-18-33)42-54(50-36-23-13-5-14-24-36,51-37-25-15-6-16-26-37)43-53(30,48-35-21-11-4-12-22-35)49-38-28-31(44)27-32(45)29-38/h2-30,39-40,44-45H,1H3
InChIKeyIEBIAXJBWILDQE-UHFFFAOYSA-N
XLogP11.99
TPSA132.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.66
LogP ≤ 511.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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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-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-4-yl)oxy]benzene-1,3-diol?
The IUPAC name of 5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-4-yl)oxy]benzene-1,3-diol (CID 118465580) is 5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-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-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-4-yl)oxy]benzene-1,3-diol?
The canonical SMILES for 5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-4-yl)oxy]benzene-1,3-diol is CC1N=P2(Oc3ccccc3)C(N=P(Oc3ccccc3)(Oc3ccccc3)N=P1(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-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-4-yl)oxy]benzene-1,3-diol?
The InChIKey is IEBIAXJBWILDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N3O8P3/c1-30-41-52(47-34-19-9-3-10-20-34)39(40(52)46-33-17-7-2-8-18-33)42-54(50-36-23-13-5-14-24-36,51-37-25-15-6-16-26-37)43-53(30,48-35-21-11-4-12-22-35)49-38-28-31(44)27-32(45)29-38/h2-30,39-40,44-45H,1H3.
What are the key properties of 5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-4-yl)oxy]benzene-1,3-diol?
5-[(3-methyl-1,4,6,6,9-pentaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-4-yl)oxy]benzene-1,3-diol has a molecular weight of 779.66 g/mol, XLogP of 11.99, 12 rotatable bonds, 2 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-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-trien-4-yl)oxy]benzene-1,3-diol is sourced from PubChem (CID 118465580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).