5-methyl-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-phenyl-5,11-diazonia-8λ5-phosphatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 8-oxide

C24H16F5N2OP+2 — CID 134951882

IUPAC5-methyl-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-phenyl-5,11-diazonia-8λ5-phosphatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 8-oxide
SMILESC[n+]1ccc2c(c1)P(=O)(c1ccccc1)c1c[n+](Cc3c(F)c(F)c(F)c(F)c3F)ccc1-2
InChIInChI=1S/C24H16F5N2OP/c1-30-9-7-15-16-8-10-31(11-17-20(25)22(27)24(29)23(28)21(17)26)13-19(16)33(32,18(15)12-30)14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3/q+2
InChIKeyWCTDHCWJNXKXNW-UHFFFAOYSA-N
MW474.37 g/mol
LogP3.16
Rot. Bonds3

About 5-methyl-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-phenyl-5,11-diazonia-8λ5-phosphatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 8-oxide

5-methyl-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-phenyl-5,11-diazonia-8λ5-phosphatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 8-oxide (PubChem CID 134951882) has the molecular formula C24H16F5N2OP+2 and a molecular weight of 474.37 g/mol. Its IUPAC name is 5-methyl-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-phenyl-5,11-diazonia-8λ5-phosphatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 8-oxide.

Molecular Properties

Compound Name5-methyl-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-phenyl-5,11-diazonia-8λ5-phosphatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 8-oxide
PubChem CID134951882
Molecular FormulaC24H16F5N2OP+2
Molecular Weight474.37 g/mol
Exact Mass474.09
IUPAC Name5-methyl-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-phenyl-5,11-diazonia-8λ5-phosphatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 8-oxide
SMILESC[n+]1ccc2c(c1)P(=O)(c1ccccc1)c1c[n+](Cc3c(F)c(F)c(F)c(F)c3F)ccc1-2
InChIInChI=1S/C24H16F5N2OP/c1-30-9-7-15-16-8-10-31(11-17-20(25)22(27)24(29)23(28)21(17)26)13-19(16)33(32,18(15)12-30)14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3/q+2
InChIKeyWCTDHCWJNXKXNW-UHFFFAOYSA-N
XLogP3.16
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-phenyl-5,11-diazonia-8λ5-phosphatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 8-oxide?
The IUPAC name of 5-methyl-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-phenyl-5,11-diazonia-8λ5-phosphatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 8-oxide (CID 134951882) is 5-methyl-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-phenyl-5,11-diazonia-8λ5-phosphatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 8-oxide.
What is the SMILES notation for 5-methyl-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-phenyl-5,11-diazonia-8λ5-phosphatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 8-oxide?
The canonical SMILES for 5-methyl-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-phenyl-5,11-diazonia-8λ5-phosphatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 8-oxide is C[n+]1ccc2c(c1)P(=O)(c1ccccc1)c1c[n+](Cc3c(F)c(F)c(F)c(F)c3F)ccc1-2.
What is the InChIKey of 5-methyl-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-phenyl-5,11-diazonia-8λ5-phosphatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 8-oxide?
The InChIKey is WCTDHCWJNXKXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F5N2OP/c1-30-9-7-15-16-8-10-31(11-17-20(25)22(27)24(29)23(28)21(17)26)13-19(16)33(32,18(15)12-30)14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3/q+2.
What are the key properties of 5-methyl-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-phenyl-5,11-diazonia-8λ5-phosphatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 8-oxide?
5-methyl-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-phenyl-5,11-diazonia-8λ5-phosphatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 8-oxide has a molecular weight of 474.37 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-phenyl-5,11-diazonia-8λ5-phosphatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 8-oxide is sourced from PubChem (CID 134951882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).