2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene

C26H26N4O10 — CID 141160681

IUPAC2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene
SMILESCC(C)(C)c1cc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C(C)(C)C)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C26H26N4O10/c1-25(2,3)15-11-22(39-20-9-7-16(27(31)32)13-18(20)29(35)36)24(26(4,5)6)23(12-15)40-21-10-8-17(28(33)34)14-19(21)30(37)38/h7-14H,1-6H3
InChIKeyRFICRZKFSGCLDS-UHFFFAOYSA-N
MW554.51 g/mol
LogP7.50
Rot. Bonds8

About 2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene

2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene (PubChem CID 141160681) has the molecular formula C26H26N4O10 and a molecular weight of 554.51 g/mol. Its IUPAC name is 2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene.

Molecular Properties

Compound Name2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene
PubChem CID141160681
Molecular FormulaC26H26N4O10
Molecular Weight554.51 g/mol
Exact Mass554.16
IUPAC Name2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene
SMILESCC(C)(C)c1cc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C(C)(C)C)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C26H26N4O10/c1-25(2,3)15-11-22(39-20-9-7-16(27(31)32)13-18(20)29(35)36)24(26(4,5)6)23(12-15)40-21-10-8-17(28(33)34)14-19(21)30(37)38/h7-14H,1-6H3
InChIKeyRFICRZKFSGCLDS-UHFFFAOYSA-N
XLogP7.50
TPSA191.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.51
LogP ≤ 57.50
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

1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene
CID 154264981
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene
CID 11474942
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
3-(2,4-dinitrophenoxy)benzene-1,2-diol
CID 174671523
1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
CID 9111258
2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane
CID 175507551
2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene
CID 139890648
1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
CID 9311080
2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene
CID 3091017
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
tert-butyl-[2-[2-[tert-butyl(dimethyl)silyl]-4-nitrophenoxy]-5-nitrophenyl]-dimethylsilane
CID 18942791

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene?
The IUPAC name of 2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene (CID 141160681) is 2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene.
What is the SMILES notation for 2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene?
The canonical SMILES for 2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene is CC(C)(C)c1cc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C(C)(C)C)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene?
The InChIKey is RFICRZKFSGCLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O10/c1-25(2,3)15-11-22(39-20-9-7-16(27(31)32)13-18(20)29(35)36)24(26(4,5)6)23(12-15)40-21-10-8-17(28(33)34)14-19(21)30(37)38/h7-14H,1-6H3.
What are the key properties of 2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene?
2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene has a molecular weight of 554.51 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene is sourced from PubChem (CID 141160681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).