8-(3-bromo-5-pyridin-3-ylphenyl)-6-phenylbenzo[k]phenanthridine

C34H21BrN2 — CID 118332341

IUPAC8-(3-bromo-5-pyridin-3-ylphenyl)-6-phenylbenzo[k]phenanthridine
SMILESBrc1cc(-c2cccnc2)cc(-c2cc3c(-c4ccccc4)nc4ccccc4c3c3ccccc23)c1
InChIInChI=1S/C34H21BrN2/c35-26-18-24(23-11-8-16-36-21-23)17-25(19-26)30-20-31-33(28-13-5-4-12-27(28)30)29-14-6-7-15-32(29)37-34(31)22-9-2-1-3-10-22/h1-21H
InChIKeyJPHZFVNBLFJKHX-UHFFFAOYSA-N
MW537.46 g/mol
LogP9.70
Rot. Bonds3

About 8-(3-bromo-5-pyridin-3-ylphenyl)-6-phenylbenzo[k]phenanthridine

8-(3-bromo-5-pyridin-3-ylphenyl)-6-phenylbenzo[k]phenanthridine (PubChem CID 118332341) has the molecular formula C34H21BrN2 and a molecular weight of 537.46 g/mol. Its IUPAC name is 8-(3-bromo-5-pyridin-3-ylphenyl)-6-phenylbenzo[k]phenanthridine.

Molecular Properties

Compound Name8-(3-bromo-5-pyridin-3-ylphenyl)-6-phenylbenzo[k]phenanthridine
PubChem CID118332341
Molecular FormulaC34H21BrN2
Molecular Weight537.46 g/mol
Exact Mass536.09
IUPAC Name8-(3-bromo-5-pyridin-3-ylphenyl)-6-phenylbenzo[k]phenanthridine
SMILESBrc1cc(-c2cccnc2)cc(-c2cc3c(-c4ccccc4)nc4ccccc4c3c3ccccc23)c1
InChIInChI=1S/C34H21BrN2/c35-26-18-24(23-11-8-16-36-21-23)17-25(19-26)30-20-31-33(28-13-5-4-12-27(28)30)29-14-6-7-15-32(29)37-34(31)22-9-2-1-3-10-22/h1-21H
InChIKeyJPHZFVNBLFJKHX-UHFFFAOYSA-N
XLogP9.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.46
LogP ≤ 59.70
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-(3-bromo-5-pyridin-3-ylphenyl)-6-phenylbenzo[k]phenanthridine?
The IUPAC name of 8-(3-bromo-5-pyridin-3-ylphenyl)-6-phenylbenzo[k]phenanthridine (CID 118332341) is 8-(3-bromo-5-pyridin-3-ylphenyl)-6-phenylbenzo[k]phenanthridine.
What is the SMILES notation for 8-(3-bromo-5-pyridin-3-ylphenyl)-6-phenylbenzo[k]phenanthridine?
The canonical SMILES for 8-(3-bromo-5-pyridin-3-ylphenyl)-6-phenylbenzo[k]phenanthridine is Brc1cc(-c2cccnc2)cc(-c2cc3c(-c4ccccc4)nc4ccccc4c3c3ccccc23)c1.
What is the InChIKey of 8-(3-bromo-5-pyridin-3-ylphenyl)-6-phenylbenzo[k]phenanthridine?
The InChIKey is JPHZFVNBLFJKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21BrN2/c35-26-18-24(23-11-8-16-36-21-23)17-25(19-26)30-20-31-33(28-13-5-4-12-27(28)30)29-14-6-7-15-32(29)37-34(31)22-9-2-1-3-10-22/h1-21H.
What are the key properties of 8-(3-bromo-5-pyridin-3-ylphenyl)-6-phenylbenzo[k]phenanthridine?
8-(3-bromo-5-pyridin-3-ylphenyl)-6-phenylbenzo[k]phenanthridine has a molecular weight of 537.46 g/mol, XLogP of 9.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-5-pyridin-3-ylphenyl)-6-phenylbenzo[k]phenanthridine is sourced from PubChem (CID 118332341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).