1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene

C37H27BBrCl3N2O6 — CID 161458716

IUPAC1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene
SMILESClc1ccc2c(c1)Cc1ccccc1-2.O=[N+]([O-])c1ccccc1-c1ccc(Cl)cc1.O=[N+]([O-])c1ccccc1Br.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H9Cl.C12H8ClNO2.C6H6BClO2.C6H4BrNO2/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13;13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(15)16;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-2-4-6(5)8(9)10/h1-6,8H,7H2;1-8H;1-4,9-10H;1-4H
InChIKeyWBMYOVJQFRBWOE-UHFFFAOYSA-N
MW792.71 g/mol
LogP10.20
Rot. Bonds4

About 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene

1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene (PubChem CID 161458716) has the molecular formula C37H27BBrCl3N2O6 and a molecular weight of 792.71 g/mol. Its IUPAC name is 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene
PubChem CID161458716
Molecular FormulaC37H27BBrCl3N2O6
Molecular Weight792.71 g/mol
Exact Mass790.02
IUPAC Name1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene
SMILESClc1ccc2c(c1)Cc1ccccc1-2.O=[N+]([O-])c1ccccc1-c1ccc(Cl)cc1.O=[N+]([O-])c1ccccc1Br.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H9Cl.C12H8ClNO2.C6H6BClO2.C6H4BrNO2/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13;13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(15)16;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-2-4-6(5)8(9)10/h1-6,8H,7H2;1-8H;1-4,9-10H;1-4H
InChIKeyWBMYOVJQFRBWOE-UHFFFAOYSA-N
XLogP10.20
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.71
LogP ≤ 510.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene 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

1-bromo-4-(4-iodophenyl)benzene;1-bromo-2-nitrobenzene;9-[4-(4-bromophenyl)phenyl]carbazole;9H-fluorene;1-nitro-2-phenylbenzene;phenylboronic acid;triphenylphosphane
CID 159136045
2-bromo-9H-fluorene;3-bromo-9H-fluorene;1-bromo-2-nitrobenzene;2-bromo-9-phenylcarbazole;1-(4-bromophenyl)-2-nitrobenzene;2-(9H-carbazol-3-yl)-9-phenylcarbazole;9H-fluorene;1-nitro-2-phenylbenzene;(9-phenylcarbazol-2-yl)boronic acid
CID 161079366
2-bromo-4-chloro-1-(2-nitrophenyl)benzene
CID 162775338
4-chloro-2-nitro-1-(4-phenylphenyl)benzene
CID 153490333
1-bromo-2-nitrobenzene
CID 158366116
CID 158336108
CID 158336108
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
1-bromo-2-nitrobenzene;ethane
CID 91072043
acetic acid;1-bromo-2-nitrobenzene;2-fluoro-9H-indeno[2,1-b]pyridine;2-fluoro-5-(2-nitrophenyl)pyridine;(6-fluoro-3-pyridinyl)boronic acid;methane;(4-methoxyphenyl)methanamine;N-[(4-methoxyphenyl)methyl]-9H-indeno[2,1-b]pyridin-2-amine;palladium
CID 167573093
3-bromo-5-chloro-9H-fluorene;4-bromo-2-(2-chlorophenyl)-1-nitrobenzene
CID 157150544
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798
2-bromo-11,11-dimethyl-5H-[1]benzosilolo[3,2-b]carbazole;2-bromo-11,11-dimethyl-5-phenyl-[1]benzosilolo[3,2-b]carbazole;(5,5-dimethylbenzo[b][1]benzosilol-3-yl)boronic acid;11,11-dimethyl-5H-[1]benzosilolo[3,2-b]carbazole;5,5-dimethyl-3-(2-nitrophenyl)benzo[b][1]benzosilole;(11,11-dimethyl-5-phenyl-[1]benzosilolo[3,2-b]carbazol-2-yl)boronic acid;9H-fluorene
CID 158822321

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene?
The IUPAC name of 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene (CID 161458716) is 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene.
What is the SMILES notation for 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene?
The canonical SMILES for 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene is Clc1ccc2c(c1)Cc1ccccc1-2.O=[N+]([O-])c1ccccc1-c1ccc(Cl)cc1.O=[N+]([O-])c1ccccc1Br.OB(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene?
The InChIKey is WBMYOVJQFRBWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl.C12H8ClNO2.C6H6BClO2.C6H4BrNO2/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13;13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(15)16;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-2-4-6(5)8(9)10/h1-6,8H,7H2;1-8H;1-4,9-10H;1-4H.
What are the key properties of 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene?
1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene has a molecular weight of 792.71 g/mol, XLogP of 10.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene is sourced from PubChem (CID 161458716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).