4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine

C22H14N4O4S3 — CID 145339218

IUPAC4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine
SMILESO=[N+]([O-])c1cc(Sc2ccc(Sc3ccncc3)c([N+](=O)[O-])c2)ccc1Sc1ccncc1
InChIInChI=1S/C22H14N4O4S3/c27-25(28)19-13-17(1-3-21(19)32-15-5-9-23-10-6-15)31-18-2-4-22(20(14-18)26(29)30)33-16-7-11-24-12-8-16/h1-14H
InChIKeyUIYGPWBQALADQY-UHFFFAOYSA-N
MW494.58 g/mol
LogP6.75
Rot. Bonds8

About 4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine

4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine (PubChem CID 145339218) has the molecular formula C22H14N4O4S3 and a molecular weight of 494.58 g/mol. Its IUPAC name is 4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine.

Molecular Properties

Compound Name4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine
PubChem CID145339218
Molecular FormulaC22H14N4O4S3
Molecular Weight494.58 g/mol
Exact Mass494.02
IUPAC Name4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine
SMILESO=[N+]([O-])c1cc(Sc2ccc(Sc3ccncc3)c([N+](=O)[O-])c2)ccc1Sc1ccncc1
InChIInChI=1S/C22H14N4O4S3/c27-25(28)19-13-17(1-3-21(19)32-15-5-9-23-10-6-15)31-18-2-4-22(20(14-18)26(29)30)33-16-7-11-24-12-8-16/h1-14H
InChIKeyUIYGPWBQALADQY-UHFFFAOYSA-N
XLogP6.75
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide
CID 133411072
3-nitro-4-pyridin-4-ylsulfanylbenzonitrile
CID 122134137
2-nitro-5-pyridin-4-ylsulfanylphenol
CID 137484908
4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
CID 67040361
4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene
CID 57359203
4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 112761243
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151
4-(4-fluoro-2-nitrophenyl)sulfanylphenol
CID 54910892
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
3-[(3-nitro-4-pyridinyl)sulfanyl]phenol
CID 104590958

Frequently Asked Questions

What is the IUPAC name of 4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine?
The IUPAC name of 4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine (CID 145339218) is 4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine.
What is the SMILES notation for 4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine?
The canonical SMILES for 4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine is O=[N+]([O-])c1cc(Sc2ccc(Sc3ccncc3)c([N+](=O)[O-])c2)ccc1Sc1ccncc1.
What is the InChIKey of 4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine?
The InChIKey is UIYGPWBQALADQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O4S3/c27-25(28)19-13-17(1-3-21(19)32-15-5-9-23-10-6-15)31-18-2-4-22(20(14-18)26(29)30)33-16-7-11-24-12-8-16/h1-14H.
What are the key properties of 4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine?
4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine has a molecular weight of 494.58 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine is sourced from PubChem (CID 145339218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).