4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile

C42H21N6O4P — CID 138615858

IUPAC4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc(P(=O)(c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1C#N
InChIInChI=1S/C42H21N6O4P/c43-22-28-1-4-37(19-31(28)25-46)50-34-7-13-40(14-8-34)53(49,41-15-9-35(10-16-41)51-38-5-2-29(23-44)32(20-38)26-47)42-17-11-36(12-18-42)52-39-6-3-30(24-45)33(21-39)27-48/h1-21H
InChIKeySZZDCGGCBWWOSS-UHFFFAOYSA-N
MW704.64 g/mol
LogP7.93
Rot. Bonds9

About 4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile

4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile (PubChem CID 138615858) has the molecular formula C42H21N6O4P and a molecular weight of 704.64 g/mol. Its IUPAC name is 4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile
PubChem CID138615858
Molecular FormulaC42H21N6O4P
Molecular Weight704.64 g/mol
Exact Mass704.14
IUPAC Name4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc(P(=O)(c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1C#N
InChIInChI=1S/C42H21N6O4P/c43-22-28-1-4-37(19-31(28)25-46)50-34-7-13-40(14-8-34)53(49,41-15-9-35(10-16-41)51-38-5-2-29(23-44)32(20-38)26-47)42-17-11-36(12-18-42)52-39-6-3-30(24-45)33(21-39)27-48/h1-21H
InChIKeySZZDCGGCBWWOSS-UHFFFAOYSA-N
XLogP7.93
TPSA187.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.64
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile (CID 138615858) is 4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile is N#Cc1ccc(Oc2ccc(P(=O)(c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1C#N.
What is the InChIKey of 4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is SZZDCGGCBWWOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H21N6O4P/c43-22-28-1-4-37(19-31(28)25-46)50-34-7-13-40(14-8-34)53(49,41-15-9-35(10-16-41)51-38-5-2-29(23-44)32(20-38)26-47)42-17-11-36(12-18-42)52-39-6-3-30(24-45)33(21-39)27-48/h1-21H.
What are the key properties of 4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile?
4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 704.64 g/mol, XLogP of 7.93, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 138615858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).