2-[2-tert-butyl-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenoxy]-1,3-dinitro-5-(trifluoromethyl)benzene

C24H16F6N4O10 — CID 141168910

About 2-[2-tert-butyl-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenoxy]-1,3-dinitro-5-(trifluoromethyl)benzene

2-[2-tert-butyl-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenoxy]-1,3-dinitro-5-(trifluoromethyl)benzene (PubChem CID 141168910) has the molecular formula C24H16F6N4O10 and a molecular weight of 634.40 g/mol. Its IUPAC name is 2-[2-tert-butyl-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenoxy]-1,3-dinitro-5-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenoxy]-1,3-dinitro-5-(trifluoromethyl)benzene
• PubChem CID: 141168910
• Molecular Formula: C24H16F6N4O10
• Molecular Weight: 634.40 g/mol
• Exact Mass: 634.08
• IUPAC Name: 2-[2-tert-butyl-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenoxy]-1,3-dinitro-5-(trifluoromethyl)benzene
• SMILES: CC(C)(C)c1c(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cccc1Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H16F6N4O10/c1-22(2,3)19-17(43-20-13(31(35)36)7-11(23(25,26)27)8-14(20)32(37)38)5-4-6-18(19)44-21-15(33(39)40)9-12(24(28,29)30)10-16(21)34(41)42/h4-10H,1-3H3
• InChIKey: NNVUMHBSGCLYAZ-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 191.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.40
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenoxy]-1,3-dinitro-5-(trifluoromethyl)benzene?

The IUPAC name of 2-[2-tert-butyl-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenoxy]-1,3-dinitro-5-(trifluoromethyl)benzene (CID 141168910) is 2-[2-tert-butyl-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenoxy]-1,3-dinitro-5-(trifluoromethyl)benzene.

What is the SMILES notation for 2-[2-tert-butyl-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenoxy]-1,3-dinitro-5-(trifluoromethyl)benzene?

The canonical SMILES for 2-[2-tert-butyl-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenoxy]-1,3-dinitro-5-(trifluoromethyl)benzene is CC(C)(C)c1c(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cccc1Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of 2-[2-tert-butyl-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenoxy]-1,3-dinitro-5-(trifluoromethyl)benzene?

The InChIKey is NNVUMHBSGCLYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N4O10/c1-22(2,3)19-17(43-20-13(31(35)36)7-11(23(25,26)27)8-14(20)32(37)38)5-4-6-18(19)44-21-15(33(39)40)9-12(24(28,29)30)10-16(21)34(41)42/h4-10H,1-3H3.

What are the key properties of 2-[2-tert-butyl-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenoxy]-1,3-dinitro-5-(trifluoromethyl)benzene?

2-[2-tert-butyl-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenoxy]-1,3-dinitro-5-(trifluoromethyl)benzene has a molecular weight of 634.40 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenoxy]-1,3-dinitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 141168910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).