3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium

C43H36F3N2O3P+2 — CID 91211856

IUPAC3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium
SMILESCc1cccc2c1OC[N+](c1ccc(C(F)(F)F)cc1)=C2.Cc1cccc2c1OC[N+](c1ccc(P(=O)(c3ccccc3)c3ccccc3)cc1)=C2
InChIInChI=1S/C27H23NO2P.C16H13F3NO/c1-21-9-8-10-22-19-28(20-30-27(21)22)23-15-17-26(18-16-23)31(29,24-11-4-2-5-12-24)25-13-6-3-7-14-25;1-11-3-2-4-12-9-20(10-21-15(11)12)14-7-5-13(6-8-14)16(17,18)19/h2-19H,20H2,1H3;2-9H,10H2,1H3/q2*+1
InChIKeyFNYIHAZISVYVGS-UHFFFAOYSA-N
MW716.74 g/mol
LogP8.87
Rot. Bonds5

About 3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium

3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium (PubChem CID 91211856) has the molecular formula C43H36F3N2O3P+2 and a molecular weight of 716.74 g/mol. Its IUPAC name is 3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium
PubChem CID91211856
Molecular FormulaC43H36F3N2O3P+2
Molecular Weight716.74 g/mol
Exact Mass716.24
IUPAC Name3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium
SMILESCc1cccc2c1OC[N+](c1ccc(C(F)(F)F)cc1)=C2.Cc1cccc2c1OC[N+](c1ccc(P(=O)(c3ccccc3)c3ccccc3)cc1)=C2
InChIInChI=1S/C27H23NO2P.C16H13F3NO/c1-21-9-8-10-22-19-28(20-30-27(21)22)23-15-17-26(18-16-23)31(29,24-11-4-2-5-12-24)25-13-6-3-7-14-25;1-11-3-2-4-12-9-20(10-21-15(11)12)14-7-5-13(6-8-14)16(17,18)19/h2-19H,20H2,1H3;2-9H,10H2,1H3/q2*+1
InChIKeyFNYIHAZISVYVGS-UHFFFAOYSA-N
XLogP8.87
TPSA41.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.74
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium (CID 91211856) is 3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium is Cc1cccc2c1OC[N+](c1ccc(C(F)(F)F)cc1)=C2.Cc1cccc2c1OC[N+](c1ccc(P(=O)(c3ccccc3)c3ccccc3)cc1)=C2.
What is the InChIKey of 3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium?
The InChIKey is FNYIHAZISVYVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO2P.C16H13F3NO/c1-21-9-8-10-22-19-28(20-30-27(21)22)23-15-17-26(18-16-23)31(29,24-11-4-2-5-12-24)25-13-6-3-7-14-25;1-11-3-2-4-12-9-20(10-21-15(11)12)14-7-5-13(6-8-14)16(17,18)19/h2-19H,20H2,1H3;2-9H,10H2,1H3/q2*+1.
What are the key properties of 3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium?
3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium has a molecular weight of 716.74 g/mol, XLogP of 8.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 91211856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).