1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene

C25H16Br2N2O4 — CID 57260820

IUPAC1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(-c2ccc(Cc3ccc(-c4ccc(Br)c([N+](=O)[O-])c4)cc3)cc2)ccc1Br
InChIInChI=1S/C25H16Br2N2O4/c26-22-11-9-20(14-24(22)28(30)31)18-5-1-16(2-6-18)13-17-3-7-19(8-4-17)21-10-12-23(27)25(15-21)29(32)33/h1-12,14-15H,13H2
InChIKeyIEQMKFDUJPRLLS-UHFFFAOYSA-N
MW568.22 g/mol
LogP7.95
Rot. Bonds6

About 1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene

1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene (PubChem CID 57260820) has the molecular formula C25H16Br2N2O4 and a molecular weight of 568.22 g/mol. Its IUPAC name is 1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene
PubChem CID57260820
Molecular FormulaC25H16Br2N2O4
Molecular Weight568.22 g/mol
Exact Mass565.95
IUPAC Name1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(-c2ccc(Cc3ccc(-c4ccc(Br)c([N+](=O)[O-])c4)cc3)cc2)ccc1Br
InChIInChI=1S/C25H16Br2N2O4/c26-22-11-9-20(14-24(22)28(30)31)18-5-1-16(2-6-18)13-17-3-7-19(8-4-17)21-10-12-23(27)25(15-21)29(32)33/h1-12,14-15H,13H2
InChIKeyIEQMKFDUJPRLLS-UHFFFAOYSA-N
XLogP7.95
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.22
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(4-bromophenyl)-2-nitrobenzene
CID 58316117
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
4-bromo-3-nitrobenzaldehyde
CID 808792
2-bromo-1-nitro-4-(4-nitrophenyl)benzene
CID 71385035
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene
CID 115558251
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292
1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]-N-methylethanamine
CID 79768167
1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione
CID 115557886
N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 115558582

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene?
The IUPAC name of 1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene (CID 57260820) is 1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene.
What is the SMILES notation for 1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene?
The canonical SMILES for 1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene is O=[N+]([O-])c1cc(-c2ccc(Cc3ccc(-c4ccc(Br)c([N+](=O)[O-])c4)cc3)cc2)ccc1Br.
What is the InChIKey of 1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene?
The InChIKey is IEQMKFDUJPRLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Br2N2O4/c26-22-11-9-20(14-24(22)28(30)31)18-5-1-16(2-6-18)13-17-3-7-19(8-4-17)21-10-12-23(27)25(15-21)29(32)33/h1-12,14-15H,13H2.
What are the key properties of 1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene?
1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene has a molecular weight of 568.22 g/mol, XLogP of 7.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene is sourced from PubChem (CID 57260820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).