1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene

C24H32N2O4S — CID 141240349

IUPAC1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene
SMILESO=[N+]([O-])c1ccc(CCCCCCSCCCCCCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H32N2O4S/c27-25(28)23-15-11-21(12-16-23)9-5-1-3-7-19-31-20-8-4-2-6-10-22-13-17-24(18-14-22)26(29)30/h11-18H,1-10,19-20H2
InChIKeyVUPBHUDJXGOQGC-UHFFFAOYSA-N
MW444.60 g/mol
LogP7.14
Rot. Bonds16

About 1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene

1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene (PubChem CID 141240349) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene
PubChem CID141240349
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene
SMILESO=[N+]([O-])c1ccc(CCCCCCSCCCCCCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H32N2O4S/c27-25(28)23-15-11-21(12-16-23)9-5-1-3-7-19-31-20-8-4-2-6-10-22-13-17-24(18-14-22)26(29)30/h11-18H,1-10,19-20H2
InChIKeyVUPBHUDJXGOQGC-UHFFFAOYSA-N
XLogP7.14
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-nitrophenyl)hexane-1-thiol
CID 10586091
4-(4-nitrophenyl)butylazanium bromide
CID 163585899
5-(4-nitrophenyl)pentanenitrile
CID 13350834
4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine
CID 82180233
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653
4-[3-(2-hydroxyethylsulfanyl)propyl]-N-(4-nitrophenyl)benzenesulfonamide
CID 137333334
5-(4-nitrophenyl)pentyl acetate
CID 101451915
2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid
CID 43519860
1-(4-azidobutyl)-4-nitrobenzene
CID 59154539
1-bromo-4-[12-[12-(4-bromophenyl)dodecylsulfanyl]dodecyl]benzene
CID 141294018

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene?
The IUPAC name of 1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene (CID 141240349) is 1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene.
What is the SMILES notation for 1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene?
The canonical SMILES for 1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene is O=[N+]([O-])c1ccc(CCCCCCSCCCCCCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene?
The InChIKey is VUPBHUDJXGOQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c27-25(28)23-15-11-21(12-16-23)9-5-1-3-7-19-31-20-8-4-2-6-10-22-13-17-24(18-14-22)26(29)30/h11-18H,1-10,19-20H2.
What are the key properties of 1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene?
1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene has a molecular weight of 444.60 g/mol, XLogP of 7.14, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene is sourced from PubChem (CID 141240349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).