10-bromo-8-(4-bromophenyl)-6-(trifluoromethyl)benzo[k]phenanthridine

C24H12Br2F3N — CID 171483311

IUPAC10-bromo-8-(4-bromophenyl)-6-(trifluoromethyl)benzo[k]phenanthridine
SMILESFC(F)(F)c1nc2ccccc2c2c1cc(-c1ccc(Br)cc1)c1cc(Br)ccc12
InChIInChI=1S/C24H12Br2F3N/c25-14-7-5-13(6-8-14)18-12-20-22(16-10-9-15(26)11-19(16)18)17-3-1-2-4-21(17)30-23(20)24(27,28)29/h1-12H
InChIKeyVJCCHJRHLINWRE-UHFFFAOYSA-N
MW531.17 g/mol
LogP8.75
Rot. Bonds1

About 10-bromo-8-(4-bromophenyl)-6-(trifluoromethyl)benzo[k]phenanthridine

10-bromo-8-(4-bromophenyl)-6-(trifluoromethyl)benzo[k]phenanthridine (PubChem CID 171483311) has the molecular formula C24H12Br2F3N and a molecular weight of 531.17 g/mol. Its IUPAC name is 10-bromo-8-(4-bromophenyl)-6-(trifluoromethyl)benzo[k]phenanthridine.

Molecular Properties

Compound Name10-bromo-8-(4-bromophenyl)-6-(trifluoromethyl)benzo[k]phenanthridine
PubChem CID171483311
Molecular FormulaC24H12Br2F3N
Molecular Weight531.17 g/mol
Exact Mass528.93
IUPAC Name10-bromo-8-(4-bromophenyl)-6-(trifluoromethyl)benzo[k]phenanthridine
SMILESFC(F)(F)c1nc2ccccc2c2c1cc(-c1ccc(Br)cc1)c1cc(Br)ccc12
InChIInChI=1S/C24H12Br2F3N/c25-14-7-5-13(6-8-14)18-12-20-22(16-10-9-15(26)11-19(16)18)17-3-1-2-4-21(17)30-23(20)24(27,28)29/h1-12H
InChIKeyVJCCHJRHLINWRE-UHFFFAOYSA-N
XLogP8.75
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.17
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 10-bromo-8-(4-bromophenyl)-6-(trifluoromethyl)benzo[k]phenanthridine?
The IUPAC name of 10-bromo-8-(4-bromophenyl)-6-(trifluoromethyl)benzo[k]phenanthridine (CID 171483311) is 10-bromo-8-(4-bromophenyl)-6-(trifluoromethyl)benzo[k]phenanthridine.
What is the SMILES notation for 10-bromo-8-(4-bromophenyl)-6-(trifluoromethyl)benzo[k]phenanthridine?
The canonical SMILES for 10-bromo-8-(4-bromophenyl)-6-(trifluoromethyl)benzo[k]phenanthridine is FC(F)(F)c1nc2ccccc2c2c1cc(-c1ccc(Br)cc1)c1cc(Br)ccc12.
What is the InChIKey of 10-bromo-8-(4-bromophenyl)-6-(trifluoromethyl)benzo[k]phenanthridine?
The InChIKey is VJCCHJRHLINWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Br2F3N/c25-14-7-5-13(6-8-14)18-12-20-22(16-10-9-15(26)11-19(16)18)17-3-1-2-4-21(17)30-23(20)24(27,28)29/h1-12H.
What are the key properties of 10-bromo-8-(4-bromophenyl)-6-(trifluoromethyl)benzo[k]phenanthridine?
10-bromo-8-(4-bromophenyl)-6-(trifluoromethyl)benzo[k]phenanthridine has a molecular weight of 531.17 g/mol, XLogP of 8.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-8-(4-bromophenyl)-6-(trifluoromethyl)benzo[k]phenanthridine is sourced from PubChem (CID 171483311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).