8-bromo-6-pyridin-3-ylbenzo[k]phenanthridine

C22H13BrN2 — CID 118332352

IUPAC8-bromo-6-pyridin-3-ylbenzo[k]phenanthridine
SMILESBrc1cc2c(-c3cccnc3)nc3ccccc3c2c2ccccc12
InChIInChI=1S/C22H13BrN2/c23-19-12-18-21(16-8-2-1-7-15(16)19)17-9-3-4-10-20(17)25-22(18)14-6-5-11-24-13-14/h1-13H
InChIKeyZTOWMVOCTABXRK-UHFFFAOYSA-N
MW385.26 g/mol
LogP6.37
Rot. Bonds1

About 8-bromo-6-pyridin-3-ylbenzo[k]phenanthridine

8-bromo-6-pyridin-3-ylbenzo[k]phenanthridine (PubChem CID 118332352) has the molecular formula C22H13BrN2 and a molecular weight of 385.26 g/mol. Its IUPAC name is 8-bromo-6-pyridin-3-ylbenzo[k]phenanthridine.

Molecular Properties

Compound Name8-bromo-6-pyridin-3-ylbenzo[k]phenanthridine
PubChem CID118332352
Molecular FormulaC22H13BrN2
Molecular Weight385.26 g/mol
Exact Mass384.03
IUPAC Name8-bromo-6-pyridin-3-ylbenzo[k]phenanthridine
SMILESBrc1cc2c(-c3cccnc3)nc3ccccc3c2c2ccccc12
InChIInChI=1S/C22H13BrN2/c23-19-12-18-21(16-8-2-1-7-15(16)19)17-9-3-4-10-20(17)25-22(18)14-6-5-11-24-13-14/h1-13H
InChIKeyZTOWMVOCTABXRK-UHFFFAOYSA-N
XLogP6.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.26
LogP ≤ 56.37
H-Bond Donors ≤ 50
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 8-bromo-6-pyridin-3-ylbenzo[k]phenanthridine?
The IUPAC name of 8-bromo-6-pyridin-3-ylbenzo[k]phenanthridine (CID 118332352) is 8-bromo-6-pyridin-3-ylbenzo[k]phenanthridine.
What is the SMILES notation for 8-bromo-6-pyridin-3-ylbenzo[k]phenanthridine?
The canonical SMILES for 8-bromo-6-pyridin-3-ylbenzo[k]phenanthridine is Brc1cc2c(-c3cccnc3)nc3ccccc3c2c2ccccc12.
What is the InChIKey of 8-bromo-6-pyridin-3-ylbenzo[k]phenanthridine?
The InChIKey is ZTOWMVOCTABXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN2/c23-19-12-18-21(16-8-2-1-7-15(16)19)17-9-3-4-10-20(17)25-22(18)14-6-5-11-24-13-14/h1-13H.
What are the key properties of 8-bromo-6-pyridin-3-ylbenzo[k]phenanthridine?
8-bromo-6-pyridin-3-ylbenzo[k]phenanthridine has a molecular weight of 385.26 g/mol, XLogP of 6.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-pyridin-3-ylbenzo[k]phenanthridine is sourced from PubChem (CID 118332352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).