4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile

C31H22N6O2 — CID 166451827

IUPAC4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile
SMILESCC(C)(c1ccc(Oc2ccc(C#N)c(C#N)c2)c(N)c1)c1ccc(Oc2ccc(C#N)c(C#N)c2)c(N)c1
InChIInChI=1S/C31H22N6O2/c1-31(2,23-5-9-29(27(36)13-23)38-25-7-3-19(15-32)21(11-25)17-34)24-6-10-30(28(37)14-24)39-26-8-4-20(16-33)22(12-26)18-35/h3-14H,36-37H2,1-2H3
InChIKeyWAJSJSNWOYTYPP-UHFFFAOYSA-N
MW510.56 g/mol
LogP6.25
Rot. Bonds6

About 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile

4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 166451827) has the molecular formula C31H22N6O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile
PubChem CID166451827
Molecular FormulaC31H22N6O2
Molecular Weight510.56 g/mol
Exact Mass510.18
IUPAC Name4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile
SMILESCC(C)(c1ccc(Oc2ccc(C#N)c(C#N)c2)c(N)c1)c1ccc(Oc2ccc(C#N)c(C#N)c2)c(N)c1
InChIInChI=1S/C31H22N6O2/c1-31(2,23-5-9-29(27(36)13-23)38-25-7-3-19(15-32)21(11-25)17-34)24-6-10-30(28(37)14-24)39-26-8-4-20(16-33)22(12-26)18-35/h3-14H,36-37H2,1-2H3
InChIKeyWAJSJSNWOYTYPP-UHFFFAOYSA-N
XLogP6.25
TPSA165.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,2-dicarbonitrile
CID 134578709
4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile
CID 82000455
4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile
CID 102106236
2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile
CID 157139484
5-tert-butyl-2-(4-nitrophenoxy)aniline
CID 8002852
3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile
CID 107280443
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline
CID 145044874
4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile
CID 142771220
benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
CID 174727909
2-amino-4-[(2-ethyl-6-methyl-3-pyridinyl)oxy]benzonitrile
CID 103174342
4-(3,4-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667750

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile (CID 166451827) is 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile is CC(C)(c1ccc(Oc2ccc(C#N)c(C#N)c2)c(N)c1)c1ccc(Oc2ccc(C#N)c(C#N)c2)c(N)c1.
What is the InChIKey of 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is WAJSJSNWOYTYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N6O2/c1-31(2,23-5-9-29(27(36)13-23)38-25-7-3-19(15-32)21(11-25)17-34)24-6-10-30(28(37)14-24)39-26-8-4-20(16-33)22(12-26)18-35/h3-14H,36-37H2,1-2H3.
What are the key properties of 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile?
4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 510.56 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 166451827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).