diphenyl hydrogen phosphate;N-phenylaniline

C24H22NO4P — CID 172852100

IUPACdiphenyl hydrogen phosphate;N-phenylaniline
SMILESO=P(O)(Oc1ccccc1)Oc1ccccc1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.C12H11O4P/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10,13H;1-10H,(H,13,14)
InChIKeyYEZLDWRGHNWJJN-UHFFFAOYSA-N
MW419.42 g/mol
LogP6.68
Rot. Bonds6

About diphenyl hydrogen phosphate;N-phenylaniline

diphenyl hydrogen phosphate;N-phenylaniline (PubChem CID 172852100) has the molecular formula C24H22NO4P and a molecular weight of 419.42 g/mol. Its IUPAC name is diphenyl hydrogen phosphate;N-phenylaniline.

Molecular Properties

Compound Namediphenyl hydrogen phosphate;N-phenylaniline
PubChem CID172852100
Molecular FormulaC24H22NO4P
Molecular Weight419.42 g/mol
Exact Mass419.13
IUPAC Namediphenyl hydrogen phosphate;N-phenylaniline
SMILESO=P(O)(Oc1ccccc1)Oc1ccccc1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.C12H11O4P/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10,13H;1-10H,(H,13,14)
InChIKeyYEZLDWRGHNWJJN-UHFFFAOYSA-N
XLogP6.68
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.42
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diphenyl hydrogen phosphate;dihydrate
CID 21115845
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;silane
CID 175425543
chloroform;diphenyl hydrogen phosphate
CID 174899919
dichloromethane;diphenyl hydrogen phosphate;hydrochloride
CID 174445960
dimethyl hydrogen phosphite;diphenyl hydrogen phosphate
CID 161171837
hydroxy phenyl hydrogen phosphate
CID 19103302
diphenyl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine
CID 67592807
phenoxy phenyl hydrogen phosphate
CID 172853202
methane;phenyl phosphono hydrogen phosphate
CID 88820079
diphenyl hydrogen phosphate;1,2,3,4,5-pentafluorobenzene
CID 155318803
diiminoazanium;diphenyl hydrogen phosphate;toluene
CID 174944323

Frequently Asked Questions

What is the IUPAC name of diphenyl hydrogen phosphate;N-phenylaniline?
The IUPAC name of diphenyl hydrogen phosphate;N-phenylaniline (CID 172852100) is diphenyl hydrogen phosphate;N-phenylaniline.
What is the SMILES notation for diphenyl hydrogen phosphate;N-phenylaniline?
The canonical SMILES for diphenyl hydrogen phosphate;N-phenylaniline is O=P(O)(Oc1ccccc1)Oc1ccccc1.c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of diphenyl hydrogen phosphate;N-phenylaniline?
The InChIKey is YEZLDWRGHNWJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N.C12H11O4P/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10,13H;1-10H,(H,13,14).
What are the key properties of diphenyl hydrogen phosphate;N-phenylaniline?
diphenyl hydrogen phosphate;N-phenylaniline has a molecular weight of 419.42 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl hydrogen phosphate;N-phenylaniline is sourced from PubChem (CID 172852100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).