5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene

C20H22N4O8 — CID 56737149

IUPAC5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc(C(C)(C)C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O8/c1-19(2,3)11-7-13(21(25)26)17(14(8-11)22(27)28)18-15(23(29)30)9-12(20(4,5)6)10-16(18)24(31)32/h7-10H,1-6H3
InChIKeyZPHWPHDCVHLDOH-UHFFFAOYSA-N
MW446.42 g/mol
LogP5.58
Rot. Bonds5

About 5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene

5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene (PubChem CID 56737149) has the molecular formula C20H22N4O8 and a molecular weight of 446.42 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene.

Molecular Properties

Compound Name5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
PubChem CID56737149
Molecular FormulaC20H22N4O8
Molecular Weight446.42 g/mol
Exact Mass446.14
IUPAC Name5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc(C(C)(C)C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O8/c1-19(2,3)11-7-13(21(25)26)17(14(8-11)22(27)28)18-15(23(29)30)9-12(20(4,5)6)10-16(18)24(31)32/h7-10H,1-6H3
InChIKeyZPHWPHDCVHLDOH-UHFFFAOYSA-N
XLogP5.58
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3,6-ditert-butyl-1-nitronaphthalene
CID 640604
4-tert-butyl-2-iodo-6-nitroaniline
CID 122221493
4-tert-butyl-2-chloro-6-nitrophenol
CID 26749
4-tert-butyl-2-nitrophenolate
CID 101202828
5-tert-butyl-2-methoxy-3-nitrophenol
CID 118168089
4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
CID 141226067
2-bromo-4-tert-butyl-6-nitrophenol acetate
CID 170453400
5-tert-butyl-2,7-dinitro-1-benzofuran
CID 121008664
4-tert-butyl-2-nitrobenzaldehyde
CID 77174841
5-tert-butyl-2-methoxy-3-nitrobenzaldehyde
CID 58493990
N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline
CID 76956339
5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline
CID 172680063

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene?
The IUPAC name of 5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene (CID 56737149) is 5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene.
What is the SMILES notation for 5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene?
The canonical SMILES for 5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene is CC(C)(C)c1cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc(C(C)(C)C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene?
The InChIKey is ZPHWPHDCVHLDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O8/c1-19(2,3)11-7-13(21(25)26)17(14(8-11)22(27)28)18-15(23(29)30)9-12(20(4,5)6)10-16(18)24(31)32/h7-10H,1-6H3.
What are the key properties of 5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene?
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene has a molecular weight of 446.42 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene is sourced from PubChem (CID 56737149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).