benzene-1,2-diamine;1-(4-bromophenyl)-2-phenylethane-1,2-dione;2-(4-bromophenyl)-3-phenylquinoxaline;ethanol

C42H36Br2N4O3 — CID 161287696

IUPACbenzene-1,2-diamine;1-(4-bromophenyl)-2-phenylethane-1,2-dione;2-(4-bromophenyl)-3-phenylquinoxaline;ethanol
SMILESBrc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1.CCO.Nc1ccccc1N.O=C(C(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C20H13BrN2.C14H9BrO2.C6H8N2.C2H6O/c21-16-12-10-15(11-13-16)20-19(14-6-2-1-3-7-14)22-17-8-4-5-9-18(17)23-20;15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10;7-5-3-1-2-4-6(5)8;1-2-3/h1-13H;1-9H;1-4H,7-8H2;3H,2H2,1H3
InChIKeyVFXYANOKVBYLPW-UHFFFAOYSA-N
MW804.58 g/mol
LogP10.09
Rot. Bonds5

About benzene-1,2-diamine;1-(4-bromophenyl)-2-phenylethane-1,2-dione;2-(4-bromophenyl)-3-phenylquinoxaline;ethanol

benzene-1,2-diamine;1-(4-bromophenyl)-2-phenylethane-1,2-dione;2-(4-bromophenyl)-3-phenylquinoxaline;ethanol (PubChem CID 161287696) has the molecular formula C42H36Br2N4O3 and a molecular weight of 804.58 g/mol. Its IUPAC name is benzene-1,2-diamine;1-(4-bromophenyl)-2-phenylethane-1,2-dione;2-(4-bromophenyl)-3-phenylquinoxaline;ethanol.

Molecular Properties

Compound Namebenzene-1,2-diamine;1-(4-bromophenyl)-2-phenylethane-1,2-dione;2-(4-bromophenyl)-3-phenylquinoxaline;ethanol
PubChem CID161287696
Molecular FormulaC42H36Br2N4O3
Molecular Weight804.58 g/mol
Exact Mass802.12
IUPAC Namebenzene-1,2-diamine;1-(4-bromophenyl)-2-phenylethane-1,2-dione;2-(4-bromophenyl)-3-phenylquinoxaline;ethanol
SMILESBrc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1.CCO.Nc1ccccc1N.O=C(C(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C20H13BrN2.C14H9BrO2.C6H8N2.C2H6O/c21-16-12-10-15(11-13-16)20-19(14-6-2-1-3-7-14)22-17-8-4-5-9-18(17)23-20;15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10;7-5-3-1-2-4-6(5)8;1-2-3/h1-13H;1-9H;1-4H,7-8H2;3H,2H2,1H3
InChIKeyVFXYANOKVBYLPW-UHFFFAOYSA-N
XLogP10.09
TPSA132.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.58
LogP ≤ 510.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze benzene-1,2-diamine;1-(4-bromophenyl)-2-phenylethane-1,2-dione;2-(4-bromophenyl)-3-phenylquinoxaline;ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzene-1,2-diamine;1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-dione;2,3-bis[4-(trifluoromethyl)phenyl]quinoxaline
CID 161651017
N-[2-(1-adamantyl)quinolin-8-yl]-4-bromobenzamide
CID 139200072
[2-(2-Aminophenyl)-3-(4-bromophenyl)quinolin-4-yl]-(4-bromophenyl)methanone
CID 164676614
2,3-Bis[4-(phenylglyoxylyl)phenyl]quinoxaline
CID 1627260
[2,3-Bis(4-bromophenyl)quinoxalin-6-yl]-phenylmethanone
CID 46838513
[2,3-Bis(4-bromophenyl)quinoxalin-6-yl]-cyclohexa-2,4-dien-1-ylmethanone
CID 71168161
1-[4-[3-(4-Acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone
CID 89244238
1-(4-Bromo-2-methylphenyl)-2-(4-methylphenyl)ethane-1,2-dione;3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine;ethanol;phenanthrene-9,10-diamine
CID 157055944
3,6-dibromobenzene-1,2-diamine;18,21-dibromo-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene;2-(3,4-dihydro-2H-naphthalen-1-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
CID 157088094
1,2-Bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)-6-phenylquinoxaline;4-phenylbenzene-1,2-diamine
CID 157166516
Benzene-1,2-diamine;1,2-bis(4-bromophenyl)ethane-1,2-dione;2,3-bis(4-bromophenyl)quinoxaline
CID 157474723
Benzene-1,2-diamine;1,2-bis(4-fluorophenyl)ethane-1,2-dione;2,3-bis(4-fluorophenyl)quinoxaline;chloroform;methane
CID 157537154

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;1-(4-bromophenyl)-2-phenylethane-1,2-dione;2-(4-bromophenyl)-3-phenylquinoxaline;ethanol?
The IUPAC name of benzene-1,2-diamine;1-(4-bromophenyl)-2-phenylethane-1,2-dione;2-(4-bromophenyl)-3-phenylquinoxaline;ethanol (CID 161287696) is benzene-1,2-diamine;1-(4-bromophenyl)-2-phenylethane-1,2-dione;2-(4-bromophenyl)-3-phenylquinoxaline;ethanol.
What is the SMILES notation for benzene-1,2-diamine;1-(4-bromophenyl)-2-phenylethane-1,2-dione;2-(4-bromophenyl)-3-phenylquinoxaline;ethanol?
The canonical SMILES for benzene-1,2-diamine;1-(4-bromophenyl)-2-phenylethane-1,2-dione;2-(4-bromophenyl)-3-phenylquinoxaline;ethanol is Brc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1.CCO.Nc1ccccc1N.O=C(C(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of benzene-1,2-diamine;1-(4-bromophenyl)-2-phenylethane-1,2-dione;2-(4-bromophenyl)-3-phenylquinoxaline;ethanol?
The InChIKey is VFXYANOKVBYLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2.C14H9BrO2.C6H8N2.C2H6O/c21-16-12-10-15(11-13-16)20-19(14-6-2-1-3-7-14)22-17-8-4-5-9-18(17)23-20;15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10;7-5-3-1-2-4-6(5)8;1-2-3/h1-13H;1-9H;1-4H,7-8H2;3H,2H2,1H3.
What are the key properties of benzene-1,2-diamine;1-(4-bromophenyl)-2-phenylethane-1,2-dione;2-(4-bromophenyl)-3-phenylquinoxaline;ethanol?
benzene-1,2-diamine;1-(4-bromophenyl)-2-phenylethane-1,2-dione;2-(4-bromophenyl)-3-phenylquinoxaline;ethanol has a molecular weight of 804.58 g/mol, XLogP of 10.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;1-(4-bromophenyl)-2-phenylethane-1,2-dione;2-(4-bromophenyl)-3-phenylquinoxaline;ethanol is sourced from PubChem (CID 161287696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).