4-[[4-diphenylphosphoryl-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]aniline

C28H23N4O3P — CID 163481572

IUPAC4-[[4-diphenylphosphoryl-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]aniline
SMILESCc1ccc(Oc2nc(Oc3ccc(N)cc3)nc(P(=O)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C28H23N4O3P/c1-20-12-16-22(17-13-20)34-26-30-27(35-23-18-14-21(29)15-19-23)32-28(31-26)36(33,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19H,29H2,1H3
InChIKeyCEZMZPJAINSMSU-UHFFFAOYSA-N
MW494.49 g/mol
LogP4.99
Rot. Bonds7

About 4-[[4-diphenylphosphoryl-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]aniline

4-[[4-diphenylphosphoryl-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]aniline (PubChem CID 163481572) has the molecular formula C28H23N4O3P and a molecular weight of 494.49 g/mol. Its IUPAC name is 4-[[4-diphenylphosphoryl-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]aniline.

Molecular Properties

Compound Name4-[[4-diphenylphosphoryl-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]aniline
PubChem CID163481572
Molecular FormulaC28H23N4O3P
Molecular Weight494.49 g/mol
Exact Mass494.15
IUPAC Name4-[[4-diphenylphosphoryl-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]aniline
SMILESCc1ccc(Oc2nc(Oc3ccc(N)cc3)nc(P(=O)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C28H23N4O3P/c1-20-12-16-22(17-13-20)34-26-30-27(35-23-18-14-21(29)15-19-23)32-28(31-26)36(33,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19H,29H2,1H3
InChIKeyCEZMZPJAINSMSU-UHFFFAOYSA-N
XLogP4.99
TPSA100.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[4-diphenylphosphoryl-6-(4-methylphenyl)-1,3,5-triazin-2-yl]aniline
CID 163411287
2-[4-[4-[[4,6-bis(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]phenoxy]-4,6-bis(4-methylphenoxy)-1,3,5-triazine
CID 169281032
4-[[4-(4-carbamoylphenoxy)-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]benzamide
CID 162501088
4-methoxy-6-(4-methylphenoxy)-1,3,5-triazin-2-amine
CID 80862927
1-diphenylphosphoryl-2,4-bis(4-methylphenoxy)benzene
CID 20750497
1-(4-diphenylphosphorylphenyl)-4-methylbenzene
CID 11233983
chlorophosphonic acid;1-methyl-4-phenoxybenzene
CID 88791217
4-(4,6-dimethoxypyrimidin-2-yl)oxyaniline
CID 113292982
4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline
CID 174332616
4-[3-[4-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]aniline
CID 174332614
4-(5-methylpyrimidin-2-yl)oxyaniline
CID 63208137
4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride
CID 70184053

Frequently Asked Questions

What is the IUPAC name of 4-[[4-diphenylphosphoryl-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]aniline?
The IUPAC name of 4-[[4-diphenylphosphoryl-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]aniline (CID 163481572) is 4-[[4-diphenylphosphoryl-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]aniline.
What is the SMILES notation for 4-[[4-diphenylphosphoryl-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]aniline?
The canonical SMILES for 4-[[4-diphenylphosphoryl-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]aniline is Cc1ccc(Oc2nc(Oc3ccc(N)cc3)nc(P(=O)(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 4-[[4-diphenylphosphoryl-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]aniline?
The InChIKey is CEZMZPJAINSMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N4O3P/c1-20-12-16-22(17-13-20)34-26-30-27(35-23-18-14-21(29)15-19-23)32-28(31-26)36(33,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19H,29H2,1H3.
What are the key properties of 4-[[4-diphenylphosphoryl-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]aniline?
4-[[4-diphenylphosphoryl-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]aniline has a molecular weight of 494.49 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-diphenylphosphoryl-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]aniline is sourced from PubChem (CID 163481572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).