4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile

C27H20N4O — CID 71379490

IUPAC4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc(C(c3ccc(N)cc3)c3ccc(N)cc3)cc2)cc1C#N
InChIInChI=1S/C27H20N4O/c28-16-21-7-14-26(15-22(21)17-29)32-25-12-5-20(6-13-25)27(18-1-8-23(30)9-2-18)19-3-10-24(31)11-4-19/h1-15,27H,30-31H2
InChIKeyUXZLEOXRAAFRBW-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.57
Rot. Bonds5

About 4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile

4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 71379490) has the molecular formula C27H20N4O and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile
PubChem CID71379490
Molecular FormulaC27H20N4O
Molecular Weight416.48 g/mol
Exact Mass416.16
IUPAC Name4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc(C(c3ccc(N)cc3)c3ccc(N)cc3)cc2)cc1C#N
InChIInChI=1S/C27H20N4O/c28-16-21-7-14-26(15-22(21)17-29)32-25-12-5-20(6-13-25)27(18-1-8-23(30)9-2-18)19-3-10-24(31)11-4-19/h1-15,27H,30-31H2
InChIKeyUXZLEOXRAAFRBW-UHFFFAOYSA-N
XLogP5.57
TPSA108.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminophenoxy)-2-chlorobenzonitrile
CID 62945049
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
4-(4-aminophenoxy)-2-methoxybenzonitrile
CID 89154865
4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667751
4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
CID 2170646
4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile
CID 138615858
4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile
CID 102106236
4-[4-[4-(fluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile
CID 15667765
benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
CID 174727909
4-(3,4-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667750
2-[4-(3,4-dicyanophenoxy)phenyl]acetamide
CID 118858046

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile (CID 71379490) is 4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile is N#Cc1ccc(Oc2ccc(C(c3ccc(N)cc3)c3ccc(N)cc3)cc2)cc1C#N.
What is the InChIKey of 4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is UXZLEOXRAAFRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O/c28-16-21-7-14-26(15-22(21)17-29)32-25-12-5-20(6-13-25)27(18-1-8-23(30)9-2-18)19-3-10-24(31)11-4-19/h1-15,27H,30-31H2.
What are the key properties of 4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile?
4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 416.48 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 71379490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).