4-bromo-6-(4-methylanilino)-2-phenylbenzo[e]perimidin-7-one

C28H18BrN3O — CID 3084797

IUPAC4-bromo-6-(4-methylanilino)-2-phenylbenzo[e]perimidin-7-one
SMILESCc1ccc(Nc2cc(Br)c3nc(-c4ccccc4)nc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C28H18BrN3O/c1-16-11-13-18(14-12-16)30-22-15-21(29)26-24-23(22)27(33)20-10-6-5-9-19(20)25(24)31-28(32-26)17-7-3-2-4-8-17/h2-15,30H,1H3
InChIKeyKJOUJMUHDGAICT-UHFFFAOYSA-N
MW492.38 g/mol
LogP7.32
Rot. Bonds3

About 4-bromo-6-(4-methylanilino)-2-phenylbenzo[e]perimidin-7-one

4-bromo-6-(4-methylanilino)-2-phenylbenzo[e]perimidin-7-one (PubChem CID 3084797) has the molecular formula C28H18BrN3O and a molecular weight of 492.38 g/mol. Its IUPAC name is 4-bromo-6-(4-methylanilino)-2-phenylbenzo[e]perimidin-7-one.

Molecular Properties

Compound Name4-bromo-6-(4-methylanilino)-2-phenylbenzo[e]perimidin-7-one
PubChem CID3084797
Molecular FormulaC28H18BrN3O
Molecular Weight492.38 g/mol
Exact Mass491.06
IUPAC Name4-bromo-6-(4-methylanilino)-2-phenylbenzo[e]perimidin-7-one
SMILESCc1ccc(Nc2cc(Br)c3nc(-c4ccccc4)nc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C28H18BrN3O/c1-16-11-13-18(14-12-16)30-22-15-21(29)26-24-23(22)27(33)20-10-6-5-9-19(20)25(24)31-28(32-26)17-7-3-2-4-8-17/h2-15,30H,1H3
InChIKeyKJOUJMUHDGAICT-UHFFFAOYSA-N
XLogP7.32
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.38
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(4-methylanilino)-2-phenylbenzo[e]perimidin-7-one?
The IUPAC name of 4-bromo-6-(4-methylanilino)-2-phenylbenzo[e]perimidin-7-one (CID 3084797) is 4-bromo-6-(4-methylanilino)-2-phenylbenzo[e]perimidin-7-one.
What is the SMILES notation for 4-bromo-6-(4-methylanilino)-2-phenylbenzo[e]perimidin-7-one?
The canonical SMILES for 4-bromo-6-(4-methylanilino)-2-phenylbenzo[e]perimidin-7-one is Cc1ccc(Nc2cc(Br)c3nc(-c4ccccc4)nc4c3c2C(=O)c2ccccc2-4)cc1.
What is the InChIKey of 4-bromo-6-(4-methylanilino)-2-phenylbenzo[e]perimidin-7-one?
The InChIKey is KJOUJMUHDGAICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BrN3O/c1-16-11-13-18(14-12-16)30-22-15-21(29)26-24-23(22)27(33)20-10-6-5-9-19(20)25(24)31-28(32-26)17-7-3-2-4-8-17/h2-15,30H,1H3.
What are the key properties of 4-bromo-6-(4-methylanilino)-2-phenylbenzo[e]perimidin-7-one?
4-bromo-6-(4-methylanilino)-2-phenylbenzo[e]perimidin-7-one has a molecular weight of 492.38 g/mol, XLogP of 7.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(4-methylanilino)-2-phenylbenzo[e]perimidin-7-one is sourced from PubChem (CID 3084797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).