3-(3-bromo-5-quinolin-2-ylphenyl)-6-phenylbenzo[k]phenanthridine

C38H23BrN2 — CID 118332350

IUPAC3-(3-bromo-5-quinolin-2-ylphenyl)-6-phenylbenzo[k]phenanthridine
SMILESBrc1cc(-c2ccc3c(c2)nc(-c2ccccc2)c2ccc4ccccc4c23)cc(-c2ccc3ccccc3n2)c1
InChIInChI=1S/C38H23BrN2/c39-30-21-28(20-29(22-30)35-19-16-25-9-5-7-13-34(25)40-35)27-15-17-32-36(23-27)41-38(26-10-2-1-3-11-26)33-18-14-24-8-4-6-12-31(24)37(32)33/h1-23H
InChIKeyIOJNTKAPPNYKRG-UHFFFAOYSA-N
MW587.52 g/mol
LogP10.85
Rot. Bonds3

About 3-(3-bromo-5-quinolin-2-ylphenyl)-6-phenylbenzo[k]phenanthridine

3-(3-bromo-5-quinolin-2-ylphenyl)-6-phenylbenzo[k]phenanthridine (PubChem CID 118332350) has the molecular formula C38H23BrN2 and a molecular weight of 587.52 g/mol. Its IUPAC name is 3-(3-bromo-5-quinolin-2-ylphenyl)-6-phenylbenzo[k]phenanthridine.

Molecular Properties

Compound Name3-(3-bromo-5-quinolin-2-ylphenyl)-6-phenylbenzo[k]phenanthridine
PubChem CID118332350
Molecular FormulaC38H23BrN2
Molecular Weight587.52 g/mol
Exact Mass586.10
IUPAC Name3-(3-bromo-5-quinolin-2-ylphenyl)-6-phenylbenzo[k]phenanthridine
SMILESBrc1cc(-c2ccc3c(c2)nc(-c2ccccc2)c2ccc4ccccc4c23)cc(-c2ccc3ccccc3n2)c1
InChIInChI=1S/C38H23BrN2/c39-30-21-28(20-29(22-30)35-19-16-25-9-5-7-13-34(25)40-35)27-15-17-32-36(23-27)41-38(26-10-2-1-3-11-26)33-18-14-24-8-4-6-12-31(24)37(32)33/h1-23H
InChIKeyIOJNTKAPPNYKRG-UHFFFAOYSA-N
XLogP10.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.52
LogP ≤ 510.85
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 3-(3-bromo-5-quinolin-2-ylphenyl)-6-phenylbenzo[k]phenanthridine?
The IUPAC name of 3-(3-bromo-5-quinolin-2-ylphenyl)-6-phenylbenzo[k]phenanthridine (CID 118332350) is 3-(3-bromo-5-quinolin-2-ylphenyl)-6-phenylbenzo[k]phenanthridine.
What is the SMILES notation for 3-(3-bromo-5-quinolin-2-ylphenyl)-6-phenylbenzo[k]phenanthridine?
The canonical SMILES for 3-(3-bromo-5-quinolin-2-ylphenyl)-6-phenylbenzo[k]phenanthridine is Brc1cc(-c2ccc3c(c2)nc(-c2ccccc2)c2ccc4ccccc4c23)cc(-c2ccc3ccccc3n2)c1.
What is the InChIKey of 3-(3-bromo-5-quinolin-2-ylphenyl)-6-phenylbenzo[k]phenanthridine?
The InChIKey is IOJNTKAPPNYKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23BrN2/c39-30-21-28(20-29(22-30)35-19-16-25-9-5-7-13-34(25)40-35)27-15-17-32-36(23-27)41-38(26-10-2-1-3-11-26)33-18-14-24-8-4-6-12-31(24)37(32)33/h1-23H.
What are the key properties of 3-(3-bromo-5-quinolin-2-ylphenyl)-6-phenylbenzo[k]phenanthridine?
3-(3-bromo-5-quinolin-2-ylphenyl)-6-phenylbenzo[k]phenanthridine has a molecular weight of 587.52 g/mol, XLogP of 10.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-quinolin-2-ylphenyl)-6-phenylbenzo[k]phenanthridine is sourced from PubChem (CID 118332350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).