1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)-6-phenylquinoxaline;4-phenylbenzene-1,2-diamine

C52H36Br4N4O2 — CID 157166516

IUPAC1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)-6-phenylquinoxaline;4-phenylbenzene-1,2-diamine
SMILESBrc1ccc(-c2nc3ccc(-c4ccccc4)cc3nc2-c2ccc(Br)cc2)cc1.Nc1ccc(-c2ccccc2)cc1N.O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C26H16Br2N2.C14H8Br2O2.C12H12N2/c27-21-11-6-18(7-12-21)25-26(19-8-13-22(28)14-9-19)30-24-16-20(10-15-23(24)29-25)17-4-2-1-3-5-17;15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10;13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-16H;1-8H;1-8H,13-14H2
InChIKeyAMYZDGAFCDXMBS-UHFFFAOYSA-N
MW1068.50 g/mol
LogP14.95
Rot. Bonds7

About 1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)-6-phenylquinoxaline;4-phenylbenzene-1,2-diamine

1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)-6-phenylquinoxaline;4-phenylbenzene-1,2-diamine (PubChem CID 157166516) has the molecular formula C52H36Br4N4O2 and a molecular weight of 1068.50 g/mol. Its IUPAC name is 1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)-6-phenylquinoxaline;4-phenylbenzene-1,2-diamine.

Molecular Properties

Compound Name1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)-6-phenylquinoxaline;4-phenylbenzene-1,2-diamine
PubChem CID157166516
Molecular FormulaC52H36Br4N4O2
Molecular Weight1068.50 g/mol
Exact Mass1063.96
IUPAC Name1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)-6-phenylquinoxaline;4-phenylbenzene-1,2-diamine
SMILESBrc1ccc(-c2nc3ccc(-c4ccccc4)cc3nc2-c2ccc(Br)cc2)cc1.Nc1ccc(-c2ccccc2)cc1N.O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C26H16Br2N2.C14H8Br2O2.C12H12N2/c27-21-11-6-18(7-12-21)25-26(19-8-13-22(28)14-9-19)30-24-16-20(10-15-23(24)29-25)17-4-2-1-3-5-17;15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10;13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-16H;1-8H;1-8H,13-14H2
InChIKeyAMYZDGAFCDXMBS-UHFFFAOYSA-N
XLogP14.95
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.50
LogP ≤ 514.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)-6-phenylquinoxaline;4-phenylbenzene-1,2-diamine?
The IUPAC name of 1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)-6-phenylquinoxaline;4-phenylbenzene-1,2-diamine (CID 157166516) is 1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)-6-phenylquinoxaline;4-phenylbenzene-1,2-diamine.
What is the SMILES notation for 1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)-6-phenylquinoxaline;4-phenylbenzene-1,2-diamine?
The canonical SMILES for 1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)-6-phenylquinoxaline;4-phenylbenzene-1,2-diamine is Brc1ccc(-c2nc3ccc(-c4ccccc4)cc3nc2-c2ccc(Br)cc2)cc1.Nc1ccc(-c2ccccc2)cc1N.O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)-6-phenylquinoxaline;4-phenylbenzene-1,2-diamine?
The InChIKey is AMYZDGAFCDXMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Br2N2.C14H8Br2O2.C12H12N2/c27-21-11-6-18(7-12-21)25-26(19-8-13-22(28)14-9-19)30-24-16-20(10-15-23(24)29-25)17-4-2-1-3-5-17;15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10;13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-16H;1-8H;1-8H,13-14H2.
What are the key properties of 1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)-6-phenylquinoxaline;4-phenylbenzene-1,2-diamine?
1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)-6-phenylquinoxaline;4-phenylbenzene-1,2-diamine has a molecular weight of 1068.50 g/mol, XLogP of 14.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)-6-phenylquinoxaline;4-phenylbenzene-1,2-diamine is sourced from PubChem (CID 157166516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).