5-[4-(3,5-dicyanophenyl)anthracen-1-yl]benzene-1,3-dicarbonitrile

C30H14N4 — CID 177469276

IUPAC5-[4-(3,5-dicyanophenyl)anthracen-1-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2ccc(-c3cc(C#N)cc(C#N)c3)c3cc4ccccc4cc23)c1
InChIInChI=1S/C30H14N4/c31-15-19-7-20(16-32)10-25(9-19)27-5-6-28(26-11-21(17-33)8-22(12-26)18-34)30-14-24-4-2-1-3-23(24)13-29(27)30/h1-14H
InChIKeyRDYIGCDIKVXYNI-UHFFFAOYSA-N
MW430.47 g/mol
LogP6.81
Rot. Bonds2

About 5-[4-(3,5-dicyanophenyl)anthracen-1-yl]benzene-1,3-dicarbonitrile

5-[4-(3,5-dicyanophenyl)anthracen-1-yl]benzene-1,3-dicarbonitrile (PubChem CID 177469276) has the molecular formula C30H14N4 and a molecular weight of 430.47 g/mol. Its IUPAC name is 5-[4-(3,5-dicyanophenyl)anthracen-1-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[4-(3,5-dicyanophenyl)anthracen-1-yl]benzene-1,3-dicarbonitrile
PubChem CID177469276
Molecular FormulaC30H14N4
Molecular Weight430.47 g/mol
Exact Mass430.12
IUPAC Name5-[4-(3,5-dicyanophenyl)anthracen-1-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2ccc(-c3cc(C#N)cc(C#N)c3)c3cc4ccccc4cc23)c1
InChIInChI=1S/C30H14N4/c31-15-19-7-20(16-32)10-25(9-19)27-5-6-28(26-11-21(17-33)8-22(12-26)18-34)30-14-24-4-2-1-3-23(24)13-29(27)30/h1-14H
InChIKeyRDYIGCDIKVXYNI-UHFFFAOYSA-N
XLogP6.81
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,5-dicyanophenyl)anthracen-1-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[4-(3,5-dicyanophenyl)anthracen-1-yl]benzene-1,3-dicarbonitrile (CID 177469276) is 5-[4-(3,5-dicyanophenyl)anthracen-1-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[4-(3,5-dicyanophenyl)anthracen-1-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[4-(3,5-dicyanophenyl)anthracen-1-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc(-c3cc(C#N)cc(C#N)c3)c3cc4ccccc4cc23)c1.
What is the InChIKey of 5-[4-(3,5-dicyanophenyl)anthracen-1-yl]benzene-1,3-dicarbonitrile?
The InChIKey is RDYIGCDIKVXYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14N4/c31-15-19-7-20(16-32)10-25(9-19)27-5-6-28(26-11-21(17-33)8-22(12-26)18-34)30-14-24-4-2-1-3-23(24)13-29(27)30/h1-14H.
What are the key properties of 5-[4-(3,5-dicyanophenyl)anthracen-1-yl]benzene-1,3-dicarbonitrile?
5-[4-(3,5-dicyanophenyl)anthracen-1-yl]benzene-1,3-dicarbonitrile has a molecular weight of 430.47 g/mol, XLogP of 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,5-dicyanophenyl)anthracen-1-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 177469276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).