2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile

C23H12N4 — CID 11508436

IUPAC2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIInChI=1S/C23H12N4/c24-12-14-6-5-7-15(13-25)20(14)23-26-21-18-10-3-1-8-16(18)17-9-2-4-11-19(17)22(21)27-23/h1-11H,(H,26,27)
InChIKeyGWGRSXHVQFNJRE-UHFFFAOYSA-N
MW344.38 g/mol
LogP5.28
Rot. Bonds1

About 2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile

2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile (PubChem CID 11508436) has the molecular formula C23H12N4 and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile
PubChem CID11508436
Molecular FormulaC23H12N4
Molecular Weight344.38 g/mol
Exact Mass344.11
IUPAC Name2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIInChI=1S/C23H12N4/c24-12-14-6-5-7-15(13-25)20(14)23-26-21-18-10-3-1-8-16(18)17-9-2-4-11-19(17)22(21)27-23/h1-11H,(H,26,27)
InChIKeyGWGRSXHVQFNJRE-UHFFFAOYSA-N
XLogP5.28
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.38
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile (CID 11508436) is 2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1-c1nc2c3ccccc3c3ccccc3c2[nH]1.
What is the InChIKey of 2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile?
The InChIKey is GWGRSXHVQFNJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12N4/c24-12-14-6-5-7-15(13-25)20(14)23-26-21-18-10-3-1-8-16(18)17-9-2-4-11-19(17)22(21)27-23/h1-11H,(H,26,27).
What are the key properties of 2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile?
2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile has a molecular weight of 344.38 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 11508436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).