4-nitro-2,2,2-triphenyl-1,3,2λ5-benzodioxastibole

C24H18NO4Sb — CID 134879935

IUPAC4-nitro-2,2,2-triphenyl-1,3,2λ5-benzodioxastibole
SMILESO=[N+]([O-])c1cccc2c1O[Sb](c1ccccc1)(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C6H5NO4.3C6H5.Sb/c8-5-3-1-2-4(6(5)9)7(10)11;3*1-2-4-6-5-3-1;/h1-3,8-9H;3*1-5H;/q;;;;+2/p-2
InChIKeyYJLDANMXRPLHDS-UHFFFAOYSA-L
MW506.17 g/mol
LogP3.48
Rot. Bonds4

About 4-nitro-2,2,2-triphenyl-1,3,2λ5-benzodioxastibole

4-nitro-2,2,2-triphenyl-1,3,2λ5-benzodioxastibole (PubChem CID 134879935) has the molecular formula C24H18NO4Sb and a molecular weight of 506.17 g/mol. Its IUPAC name is 4-nitro-2,2,2-triphenyl-1,3,2λ5-benzodioxastibole.

Molecular Properties

Compound Name4-nitro-2,2,2-triphenyl-1,3,2λ5-benzodioxastibole
PubChem CID134879935
Molecular FormulaC24H18NO4Sb
Molecular Weight506.17 g/mol
Exact Mass505.03
IUPAC Name4-nitro-2,2,2-triphenyl-1,3,2λ5-benzodioxastibole
SMILESO=[N+]([O-])c1cccc2c1O[Sb](c1ccccc1)(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C6H5NO4.3C6H5.Sb/c8-5-3-1-2-4(6(5)9)7(10)11;3*1-2-4-6-5-3-1;/h1-3,8-9H;3*1-5H;/q;;;;+2/p-2
InChIKeyYJLDANMXRPLHDS-UHFFFAOYSA-L
XLogP3.48
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.17
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

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CID 21467393
ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 174816441
1,2-dinitrobenzene;N,N-diphenylaniline
CID 174468566
5-nitro-3-phenyl-2H-1,4-benzoxazine
CID 90409179
azanide;1,2-dinitrobenzene;platinum
CID 158959684
4,6-dinitrophenoxathiine
CID 102101397
1,1'-biphenyl;1-nitronaphthalene
CID 174805071
(2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine
CID 174356582
2-(bromomethyl)-1-nitro-3-phenylbenzene
CID 14317416
acetonitrile;1,2-dinitrobenzene
CID 174895848
1-methyl-3-nitro-2-phenylbenzene
CID 12733092
2-(2-nitrophenyl)-1,1-diphenylhydrazine
CID 23118944

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2,2,2-triphenyl-1,3,2λ5-benzodioxastibole?
The IUPAC name of 4-nitro-2,2,2-triphenyl-1,3,2λ5-benzodioxastibole (CID 134879935) is 4-nitro-2,2,2-triphenyl-1,3,2λ5-benzodioxastibole.
What is the SMILES notation for 4-nitro-2,2,2-triphenyl-1,3,2λ5-benzodioxastibole?
The canonical SMILES for 4-nitro-2,2,2-triphenyl-1,3,2λ5-benzodioxastibole is O=[N+]([O-])c1cccc2c1O[Sb](c1ccccc1)(c1ccccc1)(c1ccccc1)O2.
What is the InChIKey of 4-nitro-2,2,2-triphenyl-1,3,2λ5-benzodioxastibole?
The InChIKey is YJLDANMXRPLHDS-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H5NO4.3C6H5.Sb/c8-5-3-1-2-4(6(5)9)7(10)11;3*1-2-4-6-5-3-1;/h1-3,8-9H;3*1-5H;/q;;;;+2/p-2.
What are the key properties of 4-nitro-2,2,2-triphenyl-1,3,2λ5-benzodioxastibole?
4-nitro-2,2,2-triphenyl-1,3,2λ5-benzodioxastibole has a molecular weight of 506.17 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2,2,2-triphenyl-1,3,2λ5-benzodioxastibole is sourced from PubChem (CID 134879935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).