tris(4-cyano-2,3-diphenylphenyl) phosphite

C57H36N3O3P — CID 67894422

IUPACtris(4-cyano-2,3-diphenylphenyl) phosphite
SMILESN#Cc1ccc(OP(Oc2ccc(C#N)c(-c3ccccc3)c2-c2ccccc2)Oc2ccc(C#N)c(-c3ccccc3)c2-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C57H36N3O3P/c58-37-46-31-34-49(55(43-25-13-4-14-26-43)52(46)40-19-7-1-8-20-40)61-64(62-50-35-32-47(38-59)53(41-21-9-2-10-22-41)56(50)44-27-15-5-16-28-44)63-51-36-33-48(39-60)54(42-23-11-3-12-24-42)57(51)45-29-17-6-18-30-45/h1-36H
InChIKeyDSLYQUZFBIWYNJ-UHFFFAOYSA-N
MW841.91 g/mol
LogP15.07
Rot. Bonds12

About tris(4-cyano-2,3-diphenylphenyl) phosphite

tris(4-cyano-2,3-diphenylphenyl) phosphite (PubChem CID 67894422) has the molecular formula C57H36N3O3P and a molecular weight of 841.91 g/mol. Its IUPAC name is tris(4-cyano-2,3-diphenylphenyl) phosphite.

Molecular Properties

Compound Nametris(4-cyano-2,3-diphenylphenyl) phosphite
PubChem CID67894422
Molecular FormulaC57H36N3O3P
Molecular Weight841.91 g/mol
Exact Mass841.25
IUPAC Nametris(4-cyano-2,3-diphenylphenyl) phosphite
SMILESN#Cc1ccc(OP(Oc2ccc(C#N)c(-c3ccccc3)c2-c2ccccc2)Oc2ccc(C#N)c(-c3ccccc3)c2-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C57H36N3O3P/c58-37-46-31-34-49(55(43-25-13-4-14-26-43)52(46)40-19-7-1-8-20-40)61-64(62-50-35-32-47(38-59)53(41-21-9-2-10-22-41)56(50)44-27-15-5-16-28-44)63-51-36-33-48(39-60)54(42-23-11-3-12-24-42)57(51)45-29-17-6-18-30-45/h1-36H
InChIKeyDSLYQUZFBIWYNJ-UHFFFAOYSA-N
XLogP15.07
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.91
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765818
4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile
CID 86200455
3,4-dimethoxy-2-phenylbenzonitrile
CID 67635985
4-hydroxy-2,3-diphenylbenzonitrile
CID 162768355
1-phenylanthracene-2-carbonitrile
CID 175261517
4-methyl-2-phenylbenzene-1,3-dicarbonitrile
CID 90016382
diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765817
4-phenylpyridine-3,5-dicarbonitrile
CID 66612265
4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
3-ethynyl-2-phenylbenzonitrile
CID 174660644
3-fluoro-2-phenylbenzonitrile
CID 46314737
4-methoxy-3-phenyl-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)benzonitrile
CID 122622257

Frequently Asked Questions

What is the IUPAC name of tris(4-cyano-2,3-diphenylphenyl) phosphite?
The IUPAC name of tris(4-cyano-2,3-diphenylphenyl) phosphite (CID 67894422) is tris(4-cyano-2,3-diphenylphenyl) phosphite.
What is the SMILES notation for tris(4-cyano-2,3-diphenylphenyl) phosphite?
The canonical SMILES for tris(4-cyano-2,3-diphenylphenyl) phosphite is N#Cc1ccc(OP(Oc2ccc(C#N)c(-c3ccccc3)c2-c2ccccc2)Oc2ccc(C#N)c(-c3ccccc3)c2-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of tris(4-cyano-2,3-diphenylphenyl) phosphite?
The InChIKey is DSLYQUZFBIWYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N3O3P/c58-37-46-31-34-49(55(43-25-13-4-14-26-43)52(46)40-19-7-1-8-20-40)61-64(62-50-35-32-47(38-59)53(41-21-9-2-10-22-41)56(50)44-27-15-5-16-28-44)63-51-36-33-48(39-60)54(42-23-11-3-12-24-42)57(51)45-29-17-6-18-30-45/h1-36H.
What are the key properties of tris(4-cyano-2,3-diphenylphenyl) phosphite?
tris(4-cyano-2,3-diphenylphenyl) phosphite has a molecular weight of 841.91 g/mol, XLogP of 15.07, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-cyano-2,3-diphenylphenyl) phosphite is sourced from PubChem (CID 67894422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).