1-bromo-4-[1-[[1-(4-bromophenyl)-3-nitropropyl]disulfanyl]-3-nitropropyl]benzene

C18H18Br2N2O4S2 — CID 132518261

IUPAC1-bromo-4-[1-[[1-(4-bromophenyl)-3-nitropropyl]disulfanyl]-3-nitropropyl]benzene
SMILESO=[N+]([O-])CCC(SSC(CC[N+](=O)[O-])c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H18Br2N2O4S2/c19-15-5-1-13(2-6-15)17(9-11-21(23)24)27-28-18(10-12-22(25)26)14-3-7-16(20)8-4-14/h1-8,17-18H,9-12H2
InChIKeyZKYSMOCRHVBJIM-UHFFFAOYSA-N
MW550.29 g/mol
LogP6.71
Rot. Bonds11

About 1-bromo-4-[1-[[1-(4-bromophenyl)-3-nitropropyl]disulfanyl]-3-nitropropyl]benzene

1-bromo-4-[1-[[1-(4-bromophenyl)-3-nitropropyl]disulfanyl]-3-nitropropyl]benzene (PubChem CID 132518261) has the molecular formula C18H18Br2N2O4S2 and a molecular weight of 550.29 g/mol. Its IUPAC name is 1-bromo-4-[1-[[1-(4-bromophenyl)-3-nitropropyl]disulfanyl]-3-nitropropyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-[[1-(4-bromophenyl)-3-nitropropyl]disulfanyl]-3-nitropropyl]benzene
PubChem CID132518261
Molecular FormulaC18H18Br2N2O4S2
Molecular Weight550.29 g/mol
Exact Mass547.91
IUPAC Name1-bromo-4-[1-[[1-(4-bromophenyl)-3-nitropropyl]disulfanyl]-3-nitropropyl]benzene
SMILESO=[N+]([O-])CCC(SSC(CC[N+](=O)[O-])c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H18Br2N2O4S2/c19-15-5-1-13(2-6-15)17(9-11-21(23)24)27-28-18(10-12-22(25)26)14-3-7-16(20)8-4-14/h1-8,17-18H,9-12H2
InChIKeyZKYSMOCRHVBJIM-UHFFFAOYSA-N
XLogP6.71
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.29
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-[[1-(4-bromophenyl)-3-nitropropyl]disulfanyl]-3-nitropropyl]benzene?
The IUPAC name of 1-bromo-4-[1-[[1-(4-bromophenyl)-3-nitropropyl]disulfanyl]-3-nitropropyl]benzene (CID 132518261) is 1-bromo-4-[1-[[1-(4-bromophenyl)-3-nitropropyl]disulfanyl]-3-nitropropyl]benzene.
What is the SMILES notation for 1-bromo-4-[1-[[1-(4-bromophenyl)-3-nitropropyl]disulfanyl]-3-nitropropyl]benzene?
The canonical SMILES for 1-bromo-4-[1-[[1-(4-bromophenyl)-3-nitropropyl]disulfanyl]-3-nitropropyl]benzene is O=[N+]([O-])CCC(SSC(CC[N+](=O)[O-])c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[1-[[1-(4-bromophenyl)-3-nitropropyl]disulfanyl]-3-nitropropyl]benzene?
The InChIKey is ZKYSMOCRHVBJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2N2O4S2/c19-15-5-1-13(2-6-15)17(9-11-21(23)24)27-28-18(10-12-22(25)26)14-3-7-16(20)8-4-14/h1-8,17-18H,9-12H2.
What are the key properties of 1-bromo-4-[1-[[1-(4-bromophenyl)-3-nitropropyl]disulfanyl]-3-nitropropyl]benzene?
1-bromo-4-[1-[[1-(4-bromophenyl)-3-nitropropyl]disulfanyl]-3-nitropropyl]benzene has a molecular weight of 550.29 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-[[1-(4-bromophenyl)-3-nitropropyl]disulfanyl]-3-nitropropyl]benzene is sourced from PubChem (CID 132518261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).