4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile

C20H11N5 — CID 46865047

IUPAC4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
InChIInChI=1S/C20H11N5/c21-11-12-5-7-13(8-6-12)20-24-18-14-3-1-9-22-16(14)17-15(19(18)25-20)4-2-10-23-17/h1-10H,(H,24,25)
InChIKeyBWADGWNUUHXCND-UHFFFAOYSA-N
MW321.34 g/mol
LogP4.20
Rot. Bonds1

About 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile

4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile (PubChem CID 46865047) has the molecular formula C20H11N5 and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile
PubChem CID46865047
Molecular FormulaC20H11N5
Molecular Weight321.34 g/mol
Exact Mass321.10
IUPAC Name4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
InChIInChI=1S/C20H11N5/c21-11-12-5-7-13(8-6-12)20-24-18-14-3-1-9-22-16(14)17-15(19(18)25-20)4-2-10-23-17/h1-10H,(H,24,25)
InChIKeyBWADGWNUUHXCND-UHFFFAOYSA-N
XLogP4.20
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile?
The IUPAC name of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile (CID 46865047) is 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile.
What is the SMILES notation for 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile?
The canonical SMILES for 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile is N#Cc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.
What is the InChIKey of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile?
The InChIKey is BWADGWNUUHXCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N5/c21-11-12-5-7-13(8-6-12)20-24-18-14-3-1-9-22-16(14)17-15(19(18)25-20)4-2-10-23-17/h1-10H,(H,24,25).
What are the key properties of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile?
4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile has a molecular weight of 321.34 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile is sourced from PubChem (CID 46865047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).