2-(N-anilinoanilino)benzene-1,3,5-tricarbonitrile

C21H13N5 — CID 66638685

IUPAC2-(N-anilinoanilino)benzene-1,3,5-tricarbonitrile
SMILESN#Cc1cc(C#N)c(N(Nc2ccccc2)c2ccccc2)c(C#N)c1
InChIInChI=1S/C21H13N5/c22-13-16-11-17(14-23)21(18(12-16)15-24)26(20-9-5-2-6-10-20)25-19-7-3-1-4-8-19/h1-12,25H
InChIKeyOJOUYRVCPOZSOO-UHFFFAOYSA-N
MW335.37 g/mol
LogP4.47
Rot. Bonds4

About 2-(N-anilinoanilino)benzene-1,3,5-tricarbonitrile

2-(N-anilinoanilino)benzene-1,3,5-tricarbonitrile (PubChem CID 66638685) has the molecular formula C21H13N5 and a molecular weight of 335.37 g/mol. Its IUPAC name is 2-(N-anilinoanilino)benzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2-(N-anilinoanilino)benzene-1,3,5-tricarbonitrile
PubChem CID66638685
Molecular FormulaC21H13N5
Molecular Weight335.37 g/mol
Exact Mass335.12
IUPAC Name2-(N-anilinoanilino)benzene-1,3,5-tricarbonitrile
SMILESN#Cc1cc(C#N)c(N(Nc2ccccc2)c2ccccc2)c(C#N)c1
InChIInChI=1S/C21H13N5/c22-13-16-11-17(14-23)21(18(12-16)15-24)26(20-9-5-2-6-10-20)25-19-7-3-1-4-8-19/h1-12,25H
InChIKeyOJOUYRVCPOZSOO-UHFFFAOYSA-N
XLogP4.47
TPSA86.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-anilinoanilino)benzene-1,3,5-tricarbonitrile?
The IUPAC name of 2-(N-anilinoanilino)benzene-1,3,5-tricarbonitrile (CID 66638685) is 2-(N-anilinoanilino)benzene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2-(N-anilinoanilino)benzene-1,3,5-tricarbonitrile?
The canonical SMILES for 2-(N-anilinoanilino)benzene-1,3,5-tricarbonitrile is N#Cc1cc(C#N)c(N(Nc2ccccc2)c2ccccc2)c(C#N)c1.
What is the InChIKey of 2-(N-anilinoanilino)benzene-1,3,5-tricarbonitrile?
The InChIKey is OJOUYRVCPOZSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5/c22-13-16-11-17(14-23)21(18(12-16)15-24)26(20-9-5-2-6-10-20)25-19-7-3-1-4-8-19/h1-12,25H.
What are the key properties of 2-(N-anilinoanilino)benzene-1,3,5-tricarbonitrile?
2-(N-anilinoanilino)benzene-1,3,5-tricarbonitrile has a molecular weight of 335.37 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-anilinoanilino)benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 66638685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).