2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile

C22H13N3 — CID 23146801

IUPAC2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile
SMILESN#Cc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIInChI=1S/C22H13N3/c23-13-14-7-1-2-8-15(14)22-24-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)21(20)25-22/h1-12H,(H,24,25)
InChIKeyALGXBOGTSMRCNH-UHFFFAOYSA-N
MW319.37 g/mol
LogP5.41
Rot. Bonds1

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

2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile (PubChem CID 23146801) has the molecular formula C22H13N3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile
PubChem CID23146801
Molecular FormulaC22H13N3
Molecular Weight319.37 g/mol
Exact Mass319.11
IUPAC Name2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile
SMILESN#Cc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIInChI=1S/C22H13N3/c23-13-14-7-1-2-8-15(14)22-24-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)21(20)25-22/h1-12H,(H,24,25)
InChIKeyALGXBOGTSMRCNH-UHFFFAOYSA-N
XLogP5.41
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.37
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)benzonitrile?
The IUPAC name of 2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile (CID 23146801) is 2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile.
What is the SMILES notation for 2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile?
The canonical SMILES for 2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile is N#Cc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1.
What is the InChIKey of 2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile?
The InChIKey is ALGXBOGTSMRCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3/c23-13-14-7-1-2-8-15(14)22-24-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)21(20)25-22/h1-12H,(H,24,25).
What are the key properties of 2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile?
2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile has a molecular weight of 319.37 g/mol, XLogP of 5.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile is sourced from PubChem (CID 23146801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).