(2,5-dibromophenyl)-(11-fluorophenanthro[10,9-b]quinoxalin-1-yl)methanone

C27H13Br2FN2O — CID 162720580

IUPAC(2,5-dibromophenyl)-(11-fluorophenanthro[10,9-b]quinoxalin-1-yl)methanone
SMILESO=C(c1cc(Br)ccc1Br)c1cccc2c3ccccc3c3nc4cc(F)ccc4nc3c12
InChIInChI=1S/C27H13Br2FN2O/c28-14-8-10-21(29)20(12-14)27(33)19-7-3-6-17-16-4-1-2-5-18(16)25-26(24(17)19)31-22-11-9-15(30)13-23(22)32-25/h1-13H
InChIKeyUAHPUNHIRMKSLY-UHFFFAOYSA-N
MW560.22 g/mol
LogP7.98
Rot. Bonds2

About (2,5-dibromophenyl)-(11-fluorophenanthro[10,9-b]quinoxalin-1-yl)methanone

(2,5-dibromophenyl)-(11-fluorophenanthro[10,9-b]quinoxalin-1-yl)methanone (PubChem CID 162720580) has the molecular formula C27H13Br2FN2O and a molecular weight of 560.22 g/mol. Its IUPAC name is (2,5-dibromophenyl)-(11-fluorophenanthro[10,9-b]quinoxalin-1-yl)methanone.

Molecular Properties

Compound Name(2,5-dibromophenyl)-(11-fluorophenanthro[10,9-b]quinoxalin-1-yl)methanone
PubChem CID162720580
Molecular FormulaC27H13Br2FN2O
Molecular Weight560.22 g/mol
Exact Mass557.94
IUPAC Name(2,5-dibromophenyl)-(11-fluorophenanthro[10,9-b]quinoxalin-1-yl)methanone
SMILESO=C(c1cc(Br)ccc1Br)c1cccc2c3ccccc3c3nc4cc(F)ccc4nc3c12
InChIInChI=1S/C27H13Br2FN2O/c28-14-8-10-21(29)20(12-14)27(33)19-7-3-6-17-16-4-1-2-5-18(16)25-26(24(17)19)31-22-11-9-15(30)13-23(22)32-25/h1-13H
InChIKeyUAHPUNHIRMKSLY-UHFFFAOYSA-N
XLogP7.98
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.22
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dibromophenyl)-(11-fluorophenanthro[10,9-b]quinoxalin-1-yl)methanone?
The IUPAC name of (2,5-dibromophenyl)-(11-fluorophenanthro[10,9-b]quinoxalin-1-yl)methanone (CID 162720580) is (2,5-dibromophenyl)-(11-fluorophenanthro[10,9-b]quinoxalin-1-yl)methanone.
What is the SMILES notation for (2,5-dibromophenyl)-(11-fluorophenanthro[10,9-b]quinoxalin-1-yl)methanone?
The canonical SMILES for (2,5-dibromophenyl)-(11-fluorophenanthro[10,9-b]quinoxalin-1-yl)methanone is O=C(c1cc(Br)ccc1Br)c1cccc2c3ccccc3c3nc4cc(F)ccc4nc3c12.
What is the InChIKey of (2,5-dibromophenyl)-(11-fluorophenanthro[10,9-b]quinoxalin-1-yl)methanone?
The InChIKey is UAHPUNHIRMKSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13Br2FN2O/c28-14-8-10-21(29)20(12-14)27(33)19-7-3-6-17-16-4-1-2-5-18(16)25-26(24(17)19)31-22-11-9-15(30)13-23(22)32-25/h1-13H.
What are the key properties of (2,5-dibromophenyl)-(11-fluorophenanthro[10,9-b]quinoxalin-1-yl)methanone?
(2,5-dibromophenyl)-(11-fluorophenanthro[10,9-b]quinoxalin-1-yl)methanone has a molecular weight of 560.22 g/mol, XLogP of 7.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibromophenyl)-(11-fluorophenanthro[10,9-b]quinoxalin-1-yl)methanone is sourced from PubChem (CID 162720580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).