[2,3-bis(4-bromophenyl)quinoxalin-6-yl]-cyclohexa-2,4-dien-1-ylmethanone

C27H18Br2N2O — CID 71168161

IUPAC[2,3-bis(4-bromophenyl)quinoxalin-6-yl]-cyclohexa-2,4-dien-1-ylmethanone
SMILESO=C(c1ccc2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)nc2c1)C1C=CC=CC1
InChIInChI=1S/C27H18Br2N2O/c28-21-11-6-17(7-12-21)25-26(18-8-13-22(29)14-9-18)31-24-16-20(10-15-23(24)30-25)27(32)19-4-2-1-3-5-19/h1-4,6-16,19H,5H2
InChIKeyRCUPBUUEXUHPMD-UHFFFAOYSA-N
MW546.26 g/mol
LogP7.80
Rot. Bonds4

About [2,3-bis(4-bromophenyl)quinoxalin-6-yl]-cyclohexa-2,4-dien-1-ylmethanone

[2,3-bis(4-bromophenyl)quinoxalin-6-yl]-cyclohexa-2,4-dien-1-ylmethanone (PubChem CID 71168161) has the molecular formula C27H18Br2N2O and a molecular weight of 546.26 g/mol. Its IUPAC name is [2,3-bis(4-bromophenyl)quinoxalin-6-yl]-cyclohexa-2,4-dien-1-ylmethanone.

Molecular Properties

Compound Name[2,3-bis(4-bromophenyl)quinoxalin-6-yl]-cyclohexa-2,4-dien-1-ylmethanone
PubChem CID71168161
Molecular FormulaC27H18Br2N2O
Molecular Weight546.26 g/mol
Exact Mass543.98
IUPAC Name[2,3-bis(4-bromophenyl)quinoxalin-6-yl]-cyclohexa-2,4-dien-1-ylmethanone
SMILESO=C(c1ccc2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)nc2c1)C1C=CC=CC1
InChIInChI=1S/C27H18Br2N2O/c28-21-11-6-17(7-12-21)25-26(18-8-13-22(29)14-9-18)31-24-16-20(10-15-23(24)30-25)27(32)19-4-2-1-3-5-19/h1-4,6-16,19H,5H2
InChIKeyRCUPBUUEXUHPMD-UHFFFAOYSA-N
XLogP7.80
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.26
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2,3-bis(4-bromophenyl)quinoxalin-6-yl]-cyclohexa-2,4-dien-1-ylmethanone?
The IUPAC name of [2,3-bis(4-bromophenyl)quinoxalin-6-yl]-cyclohexa-2,4-dien-1-ylmethanone (CID 71168161) is [2,3-bis(4-bromophenyl)quinoxalin-6-yl]-cyclohexa-2,4-dien-1-ylmethanone.
What is the SMILES notation for [2,3-bis(4-bromophenyl)quinoxalin-6-yl]-cyclohexa-2,4-dien-1-ylmethanone?
The canonical SMILES for [2,3-bis(4-bromophenyl)quinoxalin-6-yl]-cyclohexa-2,4-dien-1-ylmethanone is O=C(c1ccc2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)nc2c1)C1C=CC=CC1.
What is the InChIKey of [2,3-bis(4-bromophenyl)quinoxalin-6-yl]-cyclohexa-2,4-dien-1-ylmethanone?
The InChIKey is RCUPBUUEXUHPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Br2N2O/c28-21-11-6-17(7-12-21)25-26(18-8-13-22(29)14-9-18)31-24-16-20(10-15-23(24)30-25)27(32)19-4-2-1-3-5-19/h1-4,6-16,19H,5H2.
What are the key properties of [2,3-bis(4-bromophenyl)quinoxalin-6-yl]-cyclohexa-2,4-dien-1-ylmethanone?
[2,3-bis(4-bromophenyl)quinoxalin-6-yl]-cyclohexa-2,4-dien-1-ylmethanone has a molecular weight of 546.26 g/mol, XLogP of 7.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(4-bromophenyl)quinoxalin-6-yl]-cyclohexa-2,4-dien-1-ylmethanone is sourced from PubChem (CID 71168161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).