bis(1-nitro-4-phenylbenzene);sulfur dioxide

C24H18N2O6S — CID 174751271

IUPACbis(1-nitro-4-phenylbenzene);sulfur dioxide
SMILESO=S=O.O=[N+]([O-])c1ccc(-c2ccccc2)cc1.O=[N+]([O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C12H9NO2.O2S/c2*14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-2/h2*1-9H;
InChIKeyVYYKQIKXBRTVTG-UHFFFAOYSA-N
MW462.48 g/mol
LogP5.85
Rot. Bonds4

About bis(1-nitro-4-phenylbenzene);sulfur dioxide

bis(1-nitro-4-phenylbenzene);sulfur dioxide (PubChem CID 174751271) has the molecular formula C24H18N2O6S and a molecular weight of 462.48 g/mol. Its IUPAC name is bis(1-nitro-4-phenylbenzene);sulfur dioxide.

Molecular Properties

Compound Namebis(1-nitro-4-phenylbenzene);sulfur dioxide
PubChem CID174751271
Molecular FormulaC24H18N2O6S
Molecular Weight462.48 g/mol
Exact Mass462.09
IUPAC Namebis(1-nitro-4-phenylbenzene);sulfur dioxide
SMILESO=S=O.O=[N+]([O-])c1ccc(-c2ccccc2)cc1.O=[N+]([O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C12H9NO2.O2S/c2*14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-2/h2*1-9H;
InChIKeyVYYKQIKXBRTVTG-UHFFFAOYSA-N
XLogP5.85
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
1-nitro-4-phenylbenzene;sulfurochloridic acid
CID 23180093
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
benzene;iron;nitrobenzene
CID 174446919
azane;nitrobenzene
CID 23197461
arsane;nitrobenzene
CID 174282180
calcium nitrobenzene
CID 67916702
azanium nitrobenzene
CID 22989049
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2-nitro-7-phenylanthracene
CID 54232737

Frequently Asked Questions

What is the IUPAC name of bis(1-nitro-4-phenylbenzene);sulfur dioxide?
The IUPAC name of bis(1-nitro-4-phenylbenzene);sulfur dioxide (CID 174751271) is bis(1-nitro-4-phenylbenzene);sulfur dioxide.
What is the SMILES notation for bis(1-nitro-4-phenylbenzene);sulfur dioxide?
The canonical SMILES for bis(1-nitro-4-phenylbenzene);sulfur dioxide is O=S=O.O=[N+]([O-])c1ccc(-c2ccccc2)cc1.O=[N+]([O-])c1ccc(-c2ccccc2)cc1.
What is the InChIKey of bis(1-nitro-4-phenylbenzene);sulfur dioxide?
The InChIKey is VYYKQIKXBRTVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H9NO2.O2S/c2*14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-2/h2*1-9H;.
What are the key properties of bis(1-nitro-4-phenylbenzene);sulfur dioxide?
bis(1-nitro-4-phenylbenzene);sulfur dioxide has a molecular weight of 462.48 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-nitro-4-phenylbenzene);sulfur dioxide is sourced from PubChem (CID 174751271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).