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

C22H12BrN3 — CID 11682721

IUPAC3-bromo-2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile
SMILESN#Cc1cccc(Br)c1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIInChI=1S/C22H12BrN3/c23-18-11-5-6-13(12-24)19(18)22-25-20-16-9-3-1-7-14(16)15-8-2-4-10-17(15)21(20)26-22/h1-11H,(H,25,26)
InChIKeyZDKYBAVPLKBNNV-UHFFFAOYSA-N
MW398.26 g/mol
LogP6.17
Rot. Bonds1

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

3-bromo-2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile (PubChem CID 11682721) has the molecular formula C22H12BrN3 and a molecular weight of 398.26 g/mol. Its IUPAC name is 3-bromo-2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile
PubChem CID11682721
Molecular FormulaC22H12BrN3
Molecular Weight398.26 g/mol
Exact Mass397.02
IUPAC Name3-bromo-2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile
SMILESN#Cc1cccc(Br)c1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIInChI=1S/C22H12BrN3/c23-18-11-5-6-13(12-24)19(18)22-25-20-16-9-3-1-7-14(16)15-8-2-4-10-17(15)21(20)26-22/h1-11H,(H,25,26)
InChIKeyZDKYBAVPLKBNNV-UHFFFAOYSA-N
XLogP6.17
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.26
LogP ≤ 56.17
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 3-bromo-2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile?
The IUPAC name of 3-bromo-2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile (CID 11682721) is 3-bromo-2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile.
What is the SMILES notation for 3-bromo-2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile?
The canonical SMILES for 3-bromo-2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile is N#Cc1cccc(Br)c1-c1nc2c3ccccc3c3ccccc3c2[nH]1.
What is the InChIKey of 3-bromo-2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile?
The InChIKey is ZDKYBAVPLKBNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrN3/c23-18-11-5-6-13(12-24)19(18)22-25-20-16-9-3-1-7-14(16)15-8-2-4-10-17(15)21(20)26-22/h1-11H,(H,25,26).
What are the key properties of 3-bromo-2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile?
3-bromo-2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile has a molecular weight of 398.26 g/mol, XLogP of 6.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile is sourced from PubChem (CID 11682721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).