2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile

C29H19N3 — CID 3121095

IUPAC2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile
SMILESCc1ccc(-c2cc(-c3c4ccccc4cc4ccccc34)c(C#N)c(N)c2C#N)cc1
InChIInChI=1S/C29H19N3/c1-18-10-12-19(13-11-18)24-15-25(27(17-31)29(32)26(24)16-30)28-22-8-4-2-6-20(22)14-21-7-3-5-9-23(21)28/h2-15H,32H2,1H3
InChIKeyVJHRNNUHRQEGED-UHFFFAOYSA-N
MW409.49 g/mol
LogP6.96
Rot. Bonds2

About 2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile

2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile (PubChem CID 3121095) has the molecular formula C29H19N3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile
PubChem CID3121095
Molecular FormulaC29H19N3
Molecular Weight409.49 g/mol
Exact Mass409.16
IUPAC Name2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile
SMILESCc1ccc(-c2cc(-c3c4ccccc4cc4ccccc34)c(C#N)c(N)c2C#N)cc1
InChIInChI=1S/C29H19N3/c1-18-10-12-19(13-11-18)24-15-25(27(17-31)29(32)26(24)16-30)28-22-8-4-2-6-20(22)14-21-7-3-5-9-23(21)28/h2-15H,32H2,1H3
InChIKeyVJHRNNUHRQEGED-UHFFFAOYSA-N
XLogP6.96
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile (CID 3121095) is 2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile is Cc1ccc(-c2cc(-c3c4ccccc4cc4ccccc34)c(C#N)c(N)c2C#N)cc1.
What is the InChIKey of 2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile?
The InChIKey is VJHRNNUHRQEGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3/c1-18-10-12-19(13-11-18)24-15-25(27(17-31)29(32)26(24)16-30)28-22-8-4-2-6-20(22)14-21-7-3-5-9-23(21)28/h2-15H,32H2,1H3.
What are the key properties of 2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile?
2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile has a molecular weight of 409.49 g/mol, XLogP of 6.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 3121095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).