tris(4-cyanophenyl) phosphate

C21H12N3O4P — CID 23192181

IUPACtris(4-cyanophenyl) phosphate
SMILESN#Cc1ccc(OP(=O)(Oc2ccc(C#N)cc2)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H12N3O4P/c22-13-16-1-7-19(8-2-16)26-29(25,27-20-9-3-17(14-23)4-10-20)28-21-11-5-18(15-24)6-12-21/h1-12H
InChIKeyNMEUGQCECGTRSA-UHFFFAOYSA-N
MW401.32 g/mol
LogP4.95
Rot. Bonds6

About tris(4-cyanophenyl) phosphate

tris(4-cyanophenyl) phosphate (PubChem CID 23192181) has the molecular formula C21H12N3O4P and a molecular weight of 401.32 g/mol. Its IUPAC name is tris(4-cyanophenyl) phosphate.

Molecular Properties

Compound Nametris(4-cyanophenyl) phosphate
PubChem CID23192181
Molecular FormulaC21H12N3O4P
Molecular Weight401.32 g/mol
Exact Mass401.06
IUPAC Nametris(4-cyanophenyl) phosphate
SMILESN#Cc1ccc(OP(=O)(Oc2ccc(C#N)cc2)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H12N3O4P/c22-13-16-1-7-19(8-2-16)26-29(25,27-20-9-3-17(14-23)4-10-20)28-21-11-5-18(15-24)6-12-21/h1-12H
InChIKeyNMEUGQCECGTRSA-UHFFFAOYSA-N
XLogP4.95
TPSA116.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dichloro (4-cyanophenyl) phosphate
CID 177310263
4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile
CID 101396181
4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile
CID 10017840
azane;benzene-1,4-dicarbonitrile
CID 174336566
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile
CID 18783591
4-methoxy(13C)benzonitrile
CID 175991125
magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate
CID 174887433
4-[(1S,2R)-1,2-dibromopropoxy]benzonitrile
CID 101236148
CID 67928069
CID 67928069
4-(2-chloroethoxy)benzonitrile
CID 12503864
isocyanic acid;tris(4-methylphenyl) phosphate
CID 174832408

Frequently Asked Questions

What is the IUPAC name of tris(4-cyanophenyl) phosphate?
The IUPAC name of tris(4-cyanophenyl) phosphate (CID 23192181) is tris(4-cyanophenyl) phosphate.
What is the SMILES notation for tris(4-cyanophenyl) phosphate?
The canonical SMILES for tris(4-cyanophenyl) phosphate is N#Cc1ccc(OP(=O)(Oc2ccc(C#N)cc2)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of tris(4-cyanophenyl) phosphate?
The InChIKey is NMEUGQCECGTRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N3O4P/c22-13-16-1-7-19(8-2-16)26-29(25,27-20-9-3-17(14-23)4-10-20)28-21-11-5-18(15-24)6-12-21/h1-12H.
What are the key properties of tris(4-cyanophenyl) phosphate?
tris(4-cyanophenyl) phosphate has a molecular weight of 401.32 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-cyanophenyl) phosphate is sourced from PubChem (CID 23192181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).