1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene

C26H18Br2N2O4S — CID 141377983

IUPAC1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C(SC(c2ccc(Br)cc2)c2ccc([N+](=O)[O-])cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H18Br2N2O4S/c27-21-9-1-17(2-10-21)25(19-5-13-23(14-6-19)29(31)32)35-26(18-3-11-22(28)12-4-18)20-7-15-24(16-8-20)30(33)34/h1-16,25-26H
InChIKeyNBISKVFEPLEINC-UHFFFAOYSA-N
MW614.32 g/mol
LogP8.64
Rot. Bonds8

About 1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene

1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene (PubChem CID 141377983) has the molecular formula C26H18Br2N2O4S and a molecular weight of 614.32 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene
PubChem CID141377983
Molecular FormulaC26H18Br2N2O4S
Molecular Weight614.32 g/mol
Exact Mass611.94
IUPAC Name1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C(SC(c2ccc(Br)cc2)c2ccc([N+](=O)[O-])cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H18Br2N2O4S/c27-21-9-1-17(2-10-21)25(19-5-13-23(14-6-19)29(31)32)35-26(18-3-11-22(28)12-4-18)20-7-15-24(16-8-20)30(33)34/h1-16,25-26H
InChIKeyNBISKVFEPLEINC-UHFFFAOYSA-N
XLogP8.64
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.32
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene
CID 172821851
1-bromo-4-nitrobenzene;ethane
CID 91498714
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene
CID 63543637
N-(4-bromophenyl)-N-methyl-4-nitroaniline
CID 134433384
1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene
CID 101113752
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850
bis(4-nitrophenyl)methanol
CID 12768612
1-(difluoromethyl)-4-nitrobenzene
CID 640443
[(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate
CID 6554762
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801
1-benzhydrylsulfanyl-4-nitrobenzene
CID 13441774

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene?
The IUPAC name of 1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene (CID 141377983) is 1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene?
The canonical SMILES for 1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(C(SC(c2ccc(Br)cc2)c2ccc([N+](=O)[O-])cc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene?
The InChIKey is NBISKVFEPLEINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Br2N2O4S/c27-21-9-1-17(2-10-21)25(19-5-13-23(14-6-19)29(31)32)35-26(18-3-11-22(28)12-4-18)20-7-15-24(16-8-20)30(33)34/h1-16,25-26H.
What are the key properties of 1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene?
1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene has a molecular weight of 614.32 g/mol, XLogP of 8.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene is sourced from PubChem (CID 141377983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).