1-(4-bromophenyl)-3-quinolin-6-ylbenzo[f]quinoline

C28H17BrN2 — CID 56692491

IUPAC1-(4-bromophenyl)-3-quinolin-6-ylbenzo[f]quinoline
SMILESBrc1ccc(-c2cc(-c3ccc4ncccc4c3)nc3ccc4ccccc4c23)cc1
InChIInChI=1S/C28H17BrN2/c29-22-11-7-19(8-12-22)24-17-27(21-10-13-25-20(16-21)5-3-15-30-25)31-26-14-9-18-4-1-2-6-23(18)28(24)26/h1-17H
InChIKeyXDAJMVXDEBMHQL-UHFFFAOYSA-N
MW461.36 g/mol
LogP8.03
Rot. Bonds2

About 1-(4-bromophenyl)-3-quinolin-6-ylbenzo[f]quinoline

1-(4-bromophenyl)-3-quinolin-6-ylbenzo[f]quinoline (PubChem CID 56692491) has the molecular formula C28H17BrN2 and a molecular weight of 461.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-quinolin-6-ylbenzo[f]quinoline.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-quinolin-6-ylbenzo[f]quinoline
PubChem CID56692491
Molecular FormulaC28H17BrN2
Molecular Weight461.36 g/mol
Exact Mass460.06
IUPAC Name1-(4-bromophenyl)-3-quinolin-6-ylbenzo[f]quinoline
SMILESBrc1ccc(-c2cc(-c3ccc4ncccc4c3)nc3ccc4ccccc4c23)cc1
InChIInChI=1S/C28H17BrN2/c29-22-11-7-19(8-12-22)24-17-27(21-10-13-25-20(16-21)5-3-15-30-25)31-26-14-9-18-4-1-2-6-23(18)28(24)26/h1-17H
InChIKeyXDAJMVXDEBMHQL-UHFFFAOYSA-N
XLogP8.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 58.03
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 1-(4-bromophenyl)-3-quinolin-6-ylbenzo[f]quinoline?
The IUPAC name of 1-(4-bromophenyl)-3-quinolin-6-ylbenzo[f]quinoline (CID 56692491) is 1-(4-bromophenyl)-3-quinolin-6-ylbenzo[f]quinoline.
What is the SMILES notation for 1-(4-bromophenyl)-3-quinolin-6-ylbenzo[f]quinoline?
The canonical SMILES for 1-(4-bromophenyl)-3-quinolin-6-ylbenzo[f]quinoline is Brc1ccc(-c2cc(-c3ccc4ncccc4c3)nc3ccc4ccccc4c23)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-quinolin-6-ylbenzo[f]quinoline?
The InChIKey is XDAJMVXDEBMHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrN2/c29-22-11-7-19(8-12-22)24-17-27(21-10-13-25-20(16-21)5-3-15-30-25)31-26-14-9-18-4-1-2-6-23(18)28(24)26/h1-17H.
What are the key properties of 1-(4-bromophenyl)-3-quinolin-6-ylbenzo[f]quinoline?
1-(4-bromophenyl)-3-quinolin-6-ylbenzo[f]quinoline has a molecular weight of 461.36 g/mol, XLogP of 8.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-quinolin-6-ylbenzo[f]quinoline is sourced from PubChem (CID 56692491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).