5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene

C30H22F6N2O6 — CID 141196141

IUPAC5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene
SMILESCc1cc(-c2cc(C)c(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)c(C)c2)cc(C)c1Oc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C30H22F6N2O6/c1-15-9-19(10-16(2)27(15)43-25-7-5-21(37(39)40)13-23(25)29(31,32)33)20-11-17(3)28(18(4)12-20)44-26-8-6-22(38(41)42)14-24(26)30(34,35)36/h5-14H,1-4H3
InChIKeyWBLFBHGXUOXRTE-UHFFFAOYSA-N
MW620.50 g/mol
LogP10.03
Rot. Bonds7

About 5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene

5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene (PubChem CID 141196141) has the molecular formula C30H22F6N2O6 and a molecular weight of 620.50 g/mol. Its IUPAC name is 5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Name5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene
PubChem CID141196141
Molecular FormulaC30H22F6N2O6
Molecular Weight620.50 g/mol
Exact Mass620.14
IUPAC Name5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene
SMILESCc1cc(-c2cc(C)c(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)c(C)c2)cc(C)c1Oc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C30H22F6N2O6/c1-15-9-19(10-16(2)27(15)43-25-7-5-21(37(39)40)13-23(25)29(31,32)33)20-11-17(3)28(18(4)12-20)44-26-8-6-22(38(41)42)14-24(26)30(34,35)36/h5-14H,1-4H3
InChIKeyWBLFBHGXUOXRTE-UHFFFAOYSA-N
XLogP10.03
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.50
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of 5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene (CID 141196141) is 5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for 5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for 5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene is Cc1cc(-c2cc(C)c(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)c(C)c2)cc(C)c1Oc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene?
The InChIKey is WBLFBHGXUOXRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6N2O6/c1-15-9-19(10-16(2)27(15)43-25-7-5-21(37(39)40)13-23(25)29(31,32)33)20-11-17(3)28(18(4)12-20)44-26-8-6-22(38(41)42)14-24(26)30(34,35)36/h5-14H,1-4H3.
What are the key properties of 5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene?
5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene has a molecular weight of 620.50 g/mol, XLogP of 10.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 141196141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).