1-bromo-4-nitrobenzene;2,4-dimethoxy-1-(4-nitrophenyl)benzene;4-(2,4-dimethoxyphenyl)aniline;(2,4-dimethoxyphenyl)boronic acid;4-(4-iodophenyl)benzene-1,3-diol;1-(4-iodophenyl)-2,4-dimethoxybenzene;tribromoborane

C68H65B2Br4I2N3O16 — CID 161359191

IUPAC1-bromo-4-nitrobenzene;2,4-dimethoxy-1-(4-nitrophenyl)benzene;4-(2,4-dimethoxyphenyl)aniline;(2,4-dimethoxyphenyl)boronic acid;4-(4-iodophenyl)benzene-1,3-diol;1-(4-iodophenyl)-2,4-dimethoxybenzene;tribromoborane
SMILESBrB(Br)Br.COc1ccc(-c2ccc(I)cc2)c(OC)c1.COc1ccc(-c2ccc(N)cc2)c(OC)c1.COc1ccc(-c2ccc([N+](=O)[O-])cc2)c(OC)c1.COc1ccc(B(O)O)c(OC)c1.O=[N+]([O-])c1ccc(Br)cc1.Oc1ccc(-c2ccc(I)cc2)c(O)c1
InChIInChI=1S/C14H13IO2.C14H13NO4.C14H15NO2.C12H9IO2.C8H11BO4.C6H4BrNO2.BBr3/c1-16-12-7-8-13(14(9-12)17-2)10-3-5-11(15)6-4-10;1-18-12-7-8-13(14(9-12)19-2)10-3-5-11(6-4-10)15(16)17;1-16-12-7-8-13(14(9-12)17-2)10-3-5-11(15)6-4-10;13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15;1-12-6-3-4-7(9(10)11)8(5-6)13-2;7-5-1-3-6(4-2-5)8(9)10;2-1(3)4/h3-9H,1-2H3;3-9H,1-2H3;3-9H,15H2,1-2H3;1-7,14-15H;3-5,10-11H,1-2H3;1-4H;
InChIKeyVOYGCRAVZVSXCZ-UHFFFAOYSA-N
MW1775.32 g/mol
LogP17.47
Rot. Bonds15

About 1-bromo-4-nitrobenzene;2,4-dimethoxy-1-(4-nitrophenyl)benzene;4-(2,4-dimethoxyphenyl)aniline;(2,4-dimethoxyphenyl)boronic acid;4-(4-iodophenyl)benzene-1,3-diol;1-(4-iodophenyl)-2,4-dimethoxybenzene;tribromoborane

1-bromo-4-nitrobenzene;2,4-dimethoxy-1-(4-nitrophenyl)benzene;4-(2,4-dimethoxyphenyl)aniline;(2,4-dimethoxyphenyl)boronic acid;4-(4-iodophenyl)benzene-1,3-diol;1-(4-iodophenyl)-2,4-dimethoxybenzene;tribromoborane (PubChem CID 161359191) has the molecular formula C68H65B2Br4I2N3O16 and a molecular weight of 1775.32 g/mol. Its IUPAC name is 1-bromo-4-nitrobenzene;2,4-dimethoxy-1-(4-nitrophenyl)benzene;4-(2,4-dimethoxyphenyl)aniline;(2,4-dimethoxyphenyl)boronic acid;4-(4-iodophenyl)benzene-1,3-diol;1-(4-iodophenyl)-2,4-dimethoxybenzene;tribromoborane.

Molecular Properties

Compound Name1-bromo-4-nitrobenzene;2,4-dimethoxy-1-(4-nitrophenyl)benzene;4-(2,4-dimethoxyphenyl)aniline;(2,4-dimethoxyphenyl)boronic acid;4-(4-iodophenyl)benzene-1,3-diol;1-(4-iodophenyl)-2,4-dimethoxybenzene;tribromoborane
PubChem CID161359191
Molecular FormulaC68H65B2Br4I2N3O16
Molecular Weight1775.32 g/mol
Exact Mass1770.94
IUPAC Name1-bromo-4-nitrobenzene;2,4-dimethoxy-1-(4-nitrophenyl)benzene;4-(2,4-dimethoxyphenyl)aniline;(2,4-dimethoxyphenyl)boronic acid;4-(4-iodophenyl)benzene-1,3-diol;1-(4-iodophenyl)-2,4-dimethoxybenzene;tribromoborane
SMILESBrB(Br)Br.COc1ccc(-c2ccc(I)cc2)c(OC)c1.COc1ccc(-c2ccc(N)cc2)c(OC)c1.COc1ccc(-c2ccc([N+](=O)[O-])cc2)c(OC)c1.COc1ccc(B(O)O)c(OC)c1.O=[N+]([O-])c1ccc(Br)cc1.Oc1ccc(-c2ccc(I)cc2)c(O)c1
InChIInChI=1S/C14H13IO2.C14H13NO4.C14H15NO2.C12H9IO2.C8H11BO4.C6H4BrNO2.BBr3/c1-16-12-7-8-13(14(9-12)17-2)10-3-5-11(15)6-4-10;1-18-12-7-8-13(14(9-12)19-2)10-3-5-11(6-4-10)15(16)17;1-16-12-7-8-13(14(9-12)17-2)10-3-5-11(15)6-4-10;13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15;1-12-6-3-4-7(9(10)11)8(5-6)13-2;7-5-1-3-6(4-2-5)8(9)10;2-1(3)4/h3-9H,1-2H3;3-9H,1-2H3;3-9H,15H2,1-2H3;1-7,14-15H;3-5,10-11H,1-2H3;1-4H;
InChIKeyVOYGCRAVZVSXCZ-UHFFFAOYSA-N
XLogP17.47
TPSA267.06 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001775.32
LogP ≤ 517.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-4-nitrobenzene;2,4-dimethoxy-1-(4-nitrophenyl)benzene;4-(2,4-dimethoxyphenyl)aniline;(2,4-dimethoxyphenyl)boronic acid;4-(4-iodophenyl)benzene-1,3-diol;1-(4-iodophenyl)-2,4-dimethoxybenzene;tribromoborane 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

2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
1-(4-bromophenyl)-2,4-dimethoxybenzene
CID 83666366
4-methoxy-2-(4-nitrophenoxy)-1-phenylbenzene
CID 155192060
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
3-methoxy-4-(3-nitrophenyl)phenol
CID 24767500
2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid
CID 102343962
5-methoxy-2-(4-methoxyphenyl)phenol
CID 10933283
2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole
CID 23085740
3-methyl-4-(4-nitrophenyl)phenol
CID 118072447
2-(4-bromophenyl)-4-nitrophenol
CID 15039807
2-amino-4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyridine-3-carbonitrile
CID 793424
2,5-dimethoxybenzene-1,4-diamine;ethane;4-methylaniline;4-nitroaniline
CID 169183184

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-nitrobenzene;2,4-dimethoxy-1-(4-nitrophenyl)benzene;4-(2,4-dimethoxyphenyl)aniline;(2,4-dimethoxyphenyl)boronic acid;4-(4-iodophenyl)benzene-1,3-diol;1-(4-iodophenyl)-2,4-dimethoxybenzene;tribromoborane?
The IUPAC name of 1-bromo-4-nitrobenzene;2,4-dimethoxy-1-(4-nitrophenyl)benzene;4-(2,4-dimethoxyphenyl)aniline;(2,4-dimethoxyphenyl)boronic acid;4-(4-iodophenyl)benzene-1,3-diol;1-(4-iodophenyl)-2,4-dimethoxybenzene;tribromoborane (CID 161359191) is 1-bromo-4-nitrobenzene;2,4-dimethoxy-1-(4-nitrophenyl)benzene;4-(2,4-dimethoxyphenyl)aniline;(2,4-dimethoxyphenyl)boronic acid;4-(4-iodophenyl)benzene-1,3-diol;1-(4-iodophenyl)-2,4-dimethoxybenzene;tribromoborane.
What is the SMILES notation for 1-bromo-4-nitrobenzene;2,4-dimethoxy-1-(4-nitrophenyl)benzene;4-(2,4-dimethoxyphenyl)aniline;(2,4-dimethoxyphenyl)boronic acid;4-(4-iodophenyl)benzene-1,3-diol;1-(4-iodophenyl)-2,4-dimethoxybenzene;tribromoborane?
The canonical SMILES for 1-bromo-4-nitrobenzene;2,4-dimethoxy-1-(4-nitrophenyl)benzene;4-(2,4-dimethoxyphenyl)aniline;(2,4-dimethoxyphenyl)boronic acid;4-(4-iodophenyl)benzene-1,3-diol;1-(4-iodophenyl)-2,4-dimethoxybenzene;tribromoborane is BrB(Br)Br.COc1ccc(-c2ccc(I)cc2)c(OC)c1.COc1ccc(-c2ccc(N)cc2)c(OC)c1.COc1ccc(-c2ccc([N+](=O)[O-])cc2)c(OC)c1.COc1ccc(B(O)O)c(OC)c1.O=[N+]([O-])c1ccc(Br)cc1.Oc1ccc(-c2ccc(I)cc2)c(O)c1.
What is the InChIKey of 1-bromo-4-nitrobenzene;2,4-dimethoxy-1-(4-nitrophenyl)benzene;4-(2,4-dimethoxyphenyl)aniline;(2,4-dimethoxyphenyl)boronic acid;4-(4-iodophenyl)benzene-1,3-diol;1-(4-iodophenyl)-2,4-dimethoxybenzene;tribromoborane?
The InChIKey is VOYGCRAVZVSXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IO2.C14H13NO4.C14H15NO2.C12H9IO2.C8H11BO4.C6H4BrNO2.BBr3/c1-16-12-7-8-13(14(9-12)17-2)10-3-5-11(15)6-4-10;1-18-12-7-8-13(14(9-12)19-2)10-3-5-11(6-4-10)15(16)17;1-16-12-7-8-13(14(9-12)17-2)10-3-5-11(15)6-4-10;13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15;1-12-6-3-4-7(9(10)11)8(5-6)13-2;7-5-1-3-6(4-2-5)8(9)10;2-1(3)4/h3-9H,1-2H3;3-9H,1-2H3;3-9H,15H2,1-2H3;1-7,14-15H;3-5,10-11H,1-2H3;1-4H;.
What are the key properties of 1-bromo-4-nitrobenzene;2,4-dimethoxy-1-(4-nitrophenyl)benzene;4-(2,4-dimethoxyphenyl)aniline;(2,4-dimethoxyphenyl)boronic acid;4-(4-iodophenyl)benzene-1,3-diol;1-(4-iodophenyl)-2,4-dimethoxybenzene;tribromoborane?
1-bromo-4-nitrobenzene;2,4-dimethoxy-1-(4-nitrophenyl)benzene;4-(2,4-dimethoxyphenyl)aniline;(2,4-dimethoxyphenyl)boronic acid;4-(4-iodophenyl)benzene-1,3-diol;1-(4-iodophenyl)-2,4-dimethoxybenzene;tribromoborane has a molecular weight of 1775.32 g/mol, XLogP of 17.47, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-nitrobenzene;2,4-dimethoxy-1-(4-nitrophenyl)benzene;4-(2,4-dimethoxyphenyl)aniline;(2,4-dimethoxyphenyl)boronic acid;4-(4-iodophenyl)benzene-1,3-diol;1-(4-iodophenyl)-2,4-dimethoxybenzene;tribromoborane is sourced from PubChem (CID 161359191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).