1,1-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-phenylindene

C24H18F3NO2 — CID 135024724

IUPAC1,1-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-phenylindene
SMILESCC1(C)C(c2ccccc2)=C(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C24H18F3NO2/c1-23(2)18-11-7-6-10-17(18)21(22(23)15-8-4-3-5-9-15)16-12-13-20(28(29)30)19(14-16)24(25,26)27/h3-14H,1-2H3
InChIKeyHYQHQQDARMZXMX-UHFFFAOYSA-N
MW409.41 g/mol
LogP6.86
Rot. Bonds3

About 1,1-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-phenylindene

1,1-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-phenylindene (PubChem CID 135024724) has the molecular formula C24H18F3NO2 and a molecular weight of 409.41 g/mol. Its IUPAC name is 1,1-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-phenylindene.

Molecular Properties

Compound Name1,1-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-phenylindene
PubChem CID135024724
Molecular FormulaC24H18F3NO2
Molecular Weight409.41 g/mol
Exact Mass409.13
IUPAC Name1,1-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-phenylindene
SMILESCC1(C)C(c2ccccc2)=C(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C24H18F3NO2/c1-23(2)18-11-7-6-10-17(18)21(22(23)15-8-4-3-5-9-15)16-12-13-20(28(29)30)19(14-16)24(25,26)27/h3-14H,1-2H3
InChIKeyHYQHQQDARMZXMX-UHFFFAOYSA-N
XLogP6.86
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-phenylindene?
The IUPAC name of 1,1-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-phenylindene (CID 135024724) is 1,1-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-phenylindene.
What is the SMILES notation for 1,1-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-phenylindene?
The canonical SMILES for 1,1-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-phenylindene is CC1(C)C(c2ccccc2)=C(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of 1,1-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-phenylindene?
The InChIKey is HYQHQQDARMZXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO2/c1-23(2)18-11-7-6-10-17(18)21(22(23)15-8-4-3-5-9-15)16-12-13-20(28(29)30)19(14-16)24(25,26)27/h3-14H,1-2H3.
What are the key properties of 1,1-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-phenylindene?
1,1-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-phenylindene has a molecular weight of 409.41 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-phenylindene is sourced from PubChem (CID 135024724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).