1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene

C24H14N4O9S2 — CID 3090660

IUPAC1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(Oc3ccc(Sc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H14N4O9S2/c29-25(30)15-1-11-23(21(13-15)27(33)34)38-19-7-3-17(4-8-19)37-18-5-9-20(10-6-18)39-24-12-2-16(26(31)32)14-22(24)28(35)36/h1-14H
InChIKeyWDFNWRNGNDQMTO-UHFFFAOYSA-N
MW566.53 g/mol
LogP7.41
Rot. Bonds10

About 1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene

1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene (PubChem CID 3090660) has the molecular formula C24H14N4O9S2 and a molecular weight of 566.53 g/mol. Its IUPAC name is 1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
PubChem CID3090660
Molecular FormulaC24H14N4O9S2
Molecular Weight566.53 g/mol
Exact Mass566.02
IUPAC Name1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(Oc3ccc(Sc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H14N4O9S2/c29-25(30)15-1-11-23(21(13-15)27(33)34)38-19-7-3-17(4-8-19)37-18-5-9-20(10-6-18)39-24-12-2-16(26(31)32)14-22(24)28(35)36/h1-14H
InChIKeyWDFNWRNGNDQMTO-UHFFFAOYSA-N
XLogP7.41
TPSA181.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene
CID 57359203
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878905
4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
CID 67040361
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
CID 91879140
1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
CID 9172407
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 9172416
2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
CID 91878908
1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene
CID 11110943
4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine
CID 145339218

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene?
The IUPAC name of 1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene (CID 3090660) is 1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene.
What is the SMILES notation for 1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene?
The canonical SMILES for 1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene is O=[N+]([O-])c1ccc(Sc2ccc(Oc3ccc(Sc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene?
The InChIKey is WDFNWRNGNDQMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N4O9S2/c29-25(30)15-1-11-23(21(13-15)27(33)34)38-19-7-3-17(4-8-19)37-18-5-9-20(10-6-18)39-24-12-2-16(26(31)32)14-22(24)28(35)36/h1-14H.
What are the key properties of 1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene?
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene has a molecular weight of 566.53 g/mol, XLogP of 7.41, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene is sourced from PubChem (CID 3090660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).