6-hepta-1,3,5-trien-3-yloxy-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane

C41H43N3O6P3+3 — CID 123574699

IUPAC6-hepta-1,3,5-trien-3-yloxy-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane
SMILESC=CC(=CC=CC)O[P+]1(Oc2ccccc2)NC2C(Oc3ccccc3)[P+]2(Oc2ccccc2)NC(C)[P+](Oc2ccccc2)(Oc2ccccc2)N1
InChIInChI=1S/C41H43N3O6P3/c1-4-6-22-34(5-2)49-53(50-39-31-20-11-21-32-39)43-40-41(45-35-23-12-7-13-24-35)51(40,46-36-25-14-8-15-26-36)42-33(3)52(44-53,47-37-27-16-9-17-28-37)48-38-29-18-10-19-30-38/h4-33,40-44H,2H2,1,3H3/q+3
InChIKeyZXYCGHBQWVUQOL-UHFFFAOYSA-N
MW766.73 g/mol
LogP11.13
Rot. Bonds14

About 6-hepta-1,3,5-trien-3-yloxy-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane

6-hepta-1,3,5-trien-3-yloxy-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane (PubChem CID 123574699) has the molecular formula C41H43N3O6P3+3 and a molecular weight of 766.73 g/mol. Its IUPAC name is 6-hepta-1,3,5-trien-3-yloxy-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane.

Molecular Properties

Compound Name6-hepta-1,3,5-trien-3-yloxy-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane
PubChem CID123574699
Molecular FormulaC41H43N3O6P3+3
Molecular Weight766.73 g/mol
Exact Mass766.23
IUPAC Name6-hepta-1,3,5-trien-3-yloxy-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane
SMILESC=CC(=CC=CC)O[P+]1(Oc2ccccc2)NC2C(Oc3ccccc3)[P+]2(Oc2ccccc2)NC(C)[P+](Oc2ccccc2)(Oc2ccccc2)N1
InChIInChI=1S/C41H43N3O6P3/c1-4-6-22-34(5-2)49-53(50-39-31-20-11-21-32-39)43-40-41(45-35-23-12-7-13-24-35)51(40,46-36-25-14-8-15-26-36)42-33(3)52(44-53,47-37-27-16-9-17-28-37)48-38-29-18-10-19-30-38/h4-33,40-44H,2H2,1,3H3/q+3
InChIKeyZXYCGHBQWVUQOL-UHFFFAOYSA-N
XLogP11.13
TPSA91.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.73
LogP ≤ 511.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hepta-1,3,5-trien-3-yloxy-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane?
The IUPAC name of 6-hepta-1,3,5-trien-3-yloxy-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane (CID 123574699) is 6-hepta-1,3,5-trien-3-yloxy-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane.
What is the SMILES notation for 6-hepta-1,3,5-trien-3-yloxy-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane?
The canonical SMILES for 6-hepta-1,3,5-trien-3-yloxy-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane is C=CC(=CC=CC)O[P+]1(Oc2ccccc2)NC2C(Oc3ccccc3)[P+]2(Oc2ccccc2)NC(C)[P+](Oc2ccccc2)(Oc2ccccc2)N1.
What is the InChIKey of 6-hepta-1,3,5-trien-3-yloxy-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane?
The InChIKey is ZXYCGHBQWVUQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N3O6P3/c1-4-6-22-34(5-2)49-53(50-39-31-20-11-21-32-39)43-40-41(45-35-23-12-7-13-24-35)51(40,46-36-25-14-8-15-26-36)42-33(3)52(44-53,47-37-27-16-9-17-28-37)48-38-29-18-10-19-30-38/h4-33,40-44H,2H2,1,3H3/q+3.
What are the key properties of 6-hepta-1,3,5-trien-3-yloxy-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane?
6-hepta-1,3,5-trien-3-yloxy-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane has a molecular weight of 766.73 g/mol, XLogP of 11.13, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hepta-1,3,5-trien-3-yloxy-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane is sourced from PubChem (CID 123574699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).