6-(5-bromopyrimidin-2-yl)benzo[k]phenanthridine

C21H12BrN3 — CID 122665570

IUPAC6-(5-bromopyrimidin-2-yl)benzo[k]phenanthridine
SMILESBrc1cnc(-c2nc3ccccc3c3c2ccc2ccccc23)nc1
InChIInChI=1S/C21H12BrN3/c22-14-11-23-21(24-12-14)20-17-10-9-13-5-1-2-6-15(13)19(17)16-7-3-4-8-18(16)25-20/h1-12H
InChIKeyOMTPRDCGIGUTNG-UHFFFAOYSA-N
MW386.25 g/mol
LogP5.76
Rot. Bonds1

About 6-(5-bromopyrimidin-2-yl)benzo[k]phenanthridine

6-(5-bromopyrimidin-2-yl)benzo[k]phenanthridine (PubChem CID 122665570) has the molecular formula C21H12BrN3 and a molecular weight of 386.25 g/mol. Its IUPAC name is 6-(5-bromopyrimidin-2-yl)benzo[k]phenanthridine.

Molecular Properties

Compound Name6-(5-bromopyrimidin-2-yl)benzo[k]phenanthridine
PubChem CID122665570
Molecular FormulaC21H12BrN3
Molecular Weight386.25 g/mol
Exact Mass385.02
IUPAC Name6-(5-bromopyrimidin-2-yl)benzo[k]phenanthridine
SMILESBrc1cnc(-c2nc3ccccc3c3c2ccc2ccccc23)nc1
InChIInChI=1S/C21H12BrN3/c22-14-11-23-21(24-12-14)20-17-10-9-13-5-1-2-6-15(13)19(17)16-7-3-4-8-18(16)25-20/h1-12H
InChIKeyOMTPRDCGIGUTNG-UHFFFAOYSA-N
XLogP5.76
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.25
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(6-phenyl-3-pyridinyl)benzo[k]phenanthridine
CID 122665899
6-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665395
6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
CID 122666027
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
6-(4-isoquinolin-4-ylphenyl)benzo[k]phenanthridine
CID 122665268
[4-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]phenyl]-triphenylsilane
CID 140759791
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 122665637
6-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-phenylpyrimidin-2-yl]benzo[k]phenanthridine
CID 126681876
6-[5-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)quinolin-8-yl]benzo[k]phenanthridine
CID 122665365
6-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665212
6-(3-pyridin-3-ylphenyl)benzo[k]phenanthridine
CID 118332103
6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665421

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromopyrimidin-2-yl)benzo[k]phenanthridine?
The IUPAC name of 6-(5-bromopyrimidin-2-yl)benzo[k]phenanthridine (CID 122665570) is 6-(5-bromopyrimidin-2-yl)benzo[k]phenanthridine.
What is the SMILES notation for 6-(5-bromopyrimidin-2-yl)benzo[k]phenanthridine?
The canonical SMILES for 6-(5-bromopyrimidin-2-yl)benzo[k]phenanthridine is Brc1cnc(-c2nc3ccccc3c3c2ccc2ccccc23)nc1.
What is the InChIKey of 6-(5-bromopyrimidin-2-yl)benzo[k]phenanthridine?
The InChIKey is OMTPRDCGIGUTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrN3/c22-14-11-23-21(24-12-14)20-17-10-9-13-5-1-2-6-15(13)19(17)16-7-3-4-8-18(16)25-20/h1-12H.
What are the key properties of 6-(5-bromopyrimidin-2-yl)benzo[k]phenanthridine?
6-(5-bromopyrimidin-2-yl)benzo[k]phenanthridine has a molecular weight of 386.25 g/mol, XLogP of 5.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromopyrimidin-2-yl)benzo[k]phenanthridine is sourced from PubChem (CID 122665570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).