benzene-1,2-diamine;1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)quinoxaline

C40H28Br4N4O2 — CID 157474723

IUPACbenzene-1,2-diamine;1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)quinoxaline
SMILESBrc1ccc(-c2nc3ccccc3nc2-c2ccc(Br)cc2)cc1.Nc1ccccc1N.O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H12Br2N2.C14H8Br2O2.C6H8N2/c21-15-9-5-13(6-10-15)19-20(14-7-11-16(22)12-8-14)24-18-4-2-1-3-17(18)23-19;15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10;7-5-3-1-2-4-6(5)8/h1-12H;1-8H;1-4H,7-8H2
InChIKeyBVLMQKDQEYCODW-UHFFFAOYSA-N
MW916.31 g/mol
LogP11.62
Rot. Bonds5

About benzene-1,2-diamine;1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)quinoxaline

benzene-1,2-diamine;1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)quinoxaline (PubChem CID 157474723) has the molecular formula C40H28Br4N4O2 and a molecular weight of 916.31 g/mol. Its IUPAC name is benzene-1,2-diamine;1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)quinoxaline.

Molecular Properties

Compound Namebenzene-1,2-diamine;1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)quinoxaline
PubChem CID157474723
Molecular FormulaC40H28Br4N4O2
Molecular Weight916.31 g/mol
Exact Mass911.89
IUPAC Namebenzene-1,2-diamine;1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)quinoxaline
SMILESBrc1ccc(-c2nc3ccccc3nc2-c2ccc(Br)cc2)cc1.Nc1ccccc1N.O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H12Br2N2.C14H8Br2O2.C6H8N2/c21-15-9-5-13(6-10-15)19-20(14-7-11-16(22)12-8-14)24-18-4-2-1-3-17(18)23-19;15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10;7-5-3-1-2-4-6(5)8/h1-12H;1-8H;1-4H,7-8H2
InChIKeyBVLMQKDQEYCODW-UHFFFAOYSA-N
XLogP11.62
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.31
LogP ≤ 511.62
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 benzene-1,2-diamine;1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)quinoxaline?
The IUPAC name of benzene-1,2-diamine;1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)quinoxaline (CID 157474723) is benzene-1,2-diamine;1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)quinoxaline.
What is the SMILES notation for benzene-1,2-diamine;1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)quinoxaline?
The canonical SMILES for benzene-1,2-diamine;1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)quinoxaline is Brc1ccc(-c2nc3ccccc3nc2-c2ccc(Br)cc2)cc1.Nc1ccccc1N.O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of benzene-1,2-diamine;1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)quinoxaline?
The InChIKey is BVLMQKDQEYCODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Br2N2.C14H8Br2O2.C6H8N2/c21-15-9-5-13(6-10-15)19-20(14-7-11-16(22)12-8-14)24-18-4-2-1-3-17(18)23-19;15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10;7-5-3-1-2-4-6(5)8/h1-12H;1-8H;1-4H,7-8H2.
What are the key properties of benzene-1,2-diamine;1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)quinoxaline?
benzene-1,2-diamine;1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)quinoxaline has a molecular weight of 916.31 g/mol, XLogP of 11.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)quinoxaline is sourced from PubChem (CID 157474723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).