2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-4-nitrophenyl]sulfanyl-4-nitrobenzene

C24H14F2N2O4S — CID 87955894

IUPAC2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-4-nitrophenyl]sulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H14F2N2O4S/c25-17-5-1-15(2-6-17)21-13-19(27(29)30)9-11-23(21)33-24-12-10-20(28(31)32)14-22(24)16-3-7-18(26)8-4-16/h1-14H
InChIKeyRPMPWDPHUMGFIO-UHFFFAOYSA-N
MW464.45 g/mol
LogP7.27
Rot. Bonds6

About 2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-4-nitrophenyl]sulfanyl-4-nitrobenzene

2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-4-nitrophenyl]sulfanyl-4-nitrobenzene (PubChem CID 87955894) has the molecular formula C24H14F2N2O4S and a molecular weight of 464.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-4-nitrophenyl]sulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-4-nitrophenyl]sulfanyl-4-nitrobenzene
PubChem CID87955894
Molecular FormulaC24H14F2N2O4S
Molecular Weight464.45 g/mol
Exact Mass464.06
IUPAC Name2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-4-nitrophenyl]sulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H14F2N2O4S/c25-17-5-1-15(2-6-17)21-13-19(27(29)30)9-11-23(21)33-24-12-10-20(28(31)32)14-22(24)16-3-7-18(26)8-4-16/h1-14H
InChIKeyRPMPWDPHUMGFIO-UHFFFAOYSA-N
XLogP7.27
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.45
LogP ≤ 57.27
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

2-(4-fluorophenyl)-4-nitroaniline
CID 139699338
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
4-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]benzaldehyde
CID 178144167
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene
CID 134093629
[5-fluoro-2-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63813424
2-(4-fluorophenyl)-3-(4-nitrophenyl)-5-(trifluoromethyl)thiophene
CID 23372817
2-(4-bromophenyl)-4-nitrophenol
CID 15039807
2-(2-fluoro-5-nitrophenyl)pyrimidine
CID 22473571
ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate
CID 169401945
4-fluoro-N-(2-fluoro-5-nitrophenyl)sulfanylaniline
CID 156859850
5-(4-fluorophenyl)-2-(4-nitrophenyl)pyridine
CID 172619087

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-4-nitrophenyl]sulfanyl-4-nitrobenzene?
The IUPAC name of 2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-4-nitrophenyl]sulfanyl-4-nitrobenzene (CID 87955894) is 2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-4-nitrophenyl]sulfanyl-4-nitrobenzene.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-4-nitrophenyl]sulfanyl-4-nitrobenzene?
The canonical SMILES for 2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-4-nitrophenyl]sulfanyl-4-nitrobenzene is O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-4-nitrophenyl]sulfanyl-4-nitrobenzene?
The InChIKey is RPMPWDPHUMGFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F2N2O4S/c25-17-5-1-15(2-6-17)21-13-19(27(29)30)9-11-23(21)33-24-12-10-20(28(31)32)14-22(24)16-3-7-18(26)8-4-16/h1-14H.
What are the key properties of 2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-4-nitrophenyl]sulfanyl-4-nitrobenzene?
2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-4-nitrophenyl]sulfanyl-4-nitrobenzene has a molecular weight of 464.45 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-4-nitrophenyl]sulfanyl-4-nitrobenzene is sourced from PubChem (CID 87955894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).