5-nitro-2-[(2S,3R)-4-nitro-1,3-diphenylbutan-2-yl]pyridine

C42H38N6O8 — CID 139121600

IUPAC5-nitro-2-[(2S,3R)-4-nitro-1,3-diphenylbutan-2-yl]pyridine
SMILESO=[N+]([O-])C[C@@H](c1ccccc1)[C@H](Cc1ccccc1)c1ccc([N+](=O)[O-])cn1.O=[N+]([O-])C[C@@H](c1ccccc1)[C@H](Cc1ccccc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/2C21H19N3O4/c2*25-23(26)15-20(17-9-5-2-6-10-17)19(13-16-7-3-1-4-8-16)21-12-11-18(14-22-21)24(27)28/h2*1-12,14,19-20H,13,15H2/t2*19-,20-/m00/s1
InChIKeyXXFHOTNKCHGLCR-SDIJQETESA-N
MW754.80 g/mol
LogP8.75
Rot. Bonds16

About 5-nitro-2-[(2S,3R)-4-nitro-1,3-diphenylbutan-2-yl]pyridine

5-nitro-2-[(2S,3R)-4-nitro-1,3-diphenylbutan-2-yl]pyridine (PubChem CID 139121600) has the molecular formula C42H38N6O8 and a molecular weight of 754.80 g/mol. Its IUPAC name is 5-nitro-2-[(2S,3R)-4-nitro-1,3-diphenylbutan-2-yl]pyridine.

Molecular Properties

Compound Name5-nitro-2-[(2S,3R)-4-nitro-1,3-diphenylbutan-2-yl]pyridine
PubChem CID139121600
Molecular FormulaC42H38N6O8
Molecular Weight754.80 g/mol
Exact Mass754.28
IUPAC Name5-nitro-2-[(2S,3R)-4-nitro-1,3-diphenylbutan-2-yl]pyridine
SMILESO=[N+]([O-])C[C@@H](c1ccccc1)[C@H](Cc1ccccc1)c1ccc([N+](=O)[O-])cn1.O=[N+]([O-])C[C@@H](c1ccccc1)[C@H](Cc1ccccc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/2C21H19N3O4/c2*25-23(26)15-20(17-9-5-2-6-10-17)19(13-16-7-3-1-4-8-16)21-12-11-18(14-22-21)24(27)28/h2*1-12,14,19-20H,13,15H2/t2*19-,20-/m00/s1
InChIKeyXXFHOTNKCHGLCR-SDIJQETESA-N
XLogP8.75
TPSA198.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.80
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

6-Phenyl-8-(3-nitrophenyl)-1,7-naphthyridine
CID 10711281
1-[(2-Nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine
CID 2902952
8-(3-Nitro-phenyl)-6-o-tolyl-[1,7]naphthyridine
CID 10545177
6-Allyl-8-(3-nitro-phenyl)-[1,7]naphthyridine
CID 10661230
2-(3-Nitrophenyl)-4-(4-phenylphenyl)-1,5-naphthyridine
CID 145972200
3-(4-Methylpiperazin-1-yl)-5-(3-nitrophenyl)quinoline
CID 50997645
2-(3-Nitrophenyl)-4-phenyl-1,5-naphthyridine
CID 145972187
1-(2,4-Dinitrophenyl)-4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 12484725
3-Nitro-2-phenylpyridine
CID 2762787
but-(2E)-en-1,4-diyl-1,1'-bis(4-(4-nitrobenzyl)-pyridinium) dibromide (11)
CID 129010809
3,8-Bis[[2-(4-nitrophenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane
CID 44426635
3,8-Bis[[2-(3-nitrophenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane
CID 44426636

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(2S,3R)-4-nitro-1,3-diphenylbutan-2-yl]pyridine?
The IUPAC name of 5-nitro-2-[(2S,3R)-4-nitro-1,3-diphenylbutan-2-yl]pyridine (CID 139121600) is 5-nitro-2-[(2S,3R)-4-nitro-1,3-diphenylbutan-2-yl]pyridine.
What is the SMILES notation for 5-nitro-2-[(2S,3R)-4-nitro-1,3-diphenylbutan-2-yl]pyridine?
The canonical SMILES for 5-nitro-2-[(2S,3R)-4-nitro-1,3-diphenylbutan-2-yl]pyridine is O=[N+]([O-])C[C@@H](c1ccccc1)[C@H](Cc1ccccc1)c1ccc([N+](=O)[O-])cn1.O=[N+]([O-])C[C@@H](c1ccccc1)[C@H](Cc1ccccc1)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 5-nitro-2-[(2S,3R)-4-nitro-1,3-diphenylbutan-2-yl]pyridine?
The InChIKey is XXFHOTNKCHGLCR-SDIJQETESA-N. The full InChI is InChI=1S/2C21H19N3O4/c2*25-23(26)15-20(17-9-5-2-6-10-17)19(13-16-7-3-1-4-8-16)21-12-11-18(14-22-21)24(27)28/h2*1-12,14,19-20H,13,15H2/t2*19-,20-/m00/s1.
What are the key properties of 5-nitro-2-[(2S,3R)-4-nitro-1,3-diphenylbutan-2-yl]pyridine?
5-nitro-2-[(2S,3R)-4-nitro-1,3-diphenylbutan-2-yl]pyridine has a molecular weight of 754.80 g/mol, XLogP of 8.75, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(2S,3R)-4-nitro-1,3-diphenylbutan-2-yl]pyridine is sourced from PubChem (CID 139121600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).