3-[4-[3-(dimethylamino)phenyl]-3,5-difluorophenyl]benzo[f]benzotriazole-4,9-dione

C24H16F2N4O2 — CID 154700496

IUPAC3-[4-[3-(dimethylamino)phenyl]-3,5-difluorophenyl]benzo[f]benzotriazole-4,9-dione
SMILESCN(C)c1cccc(-c2c(F)cc(-n3nnc4c3C(=O)c3ccccc3C4=O)cc2F)c1
InChIInChI=1S/C24H16F2N4O2/c1-29(2)14-7-5-6-13(10-14)20-18(25)11-15(12-19(20)26)30-22-21(27-28-30)23(31)16-8-3-4-9-17(16)24(22)32/h3-12H,1-2H3
InChIKeyDIQAKQHNMJSKDT-UHFFFAOYSA-N
MW430.41 g/mol
LogP4.05
Rot. Bonds3

About 3-[4-[3-(dimethylamino)phenyl]-3,5-difluorophenyl]benzo[f]benzotriazole-4,9-dione

3-[4-[3-(dimethylamino)phenyl]-3,5-difluorophenyl]benzo[f]benzotriazole-4,9-dione (PubChem CID 154700496) has the molecular formula C24H16F2N4O2 and a molecular weight of 430.41 g/mol. Its IUPAC name is 3-[4-[3-(dimethylamino)phenyl]-3,5-difluorophenyl]benzo[f]benzotriazole-4,9-dione.

Molecular Properties

Compound Name3-[4-[3-(dimethylamino)phenyl]-3,5-difluorophenyl]benzo[f]benzotriazole-4,9-dione
PubChem CID154700496
Molecular FormulaC24H16F2N4O2
Molecular Weight430.41 g/mol
Exact Mass430.12
IUPAC Name3-[4-[3-(dimethylamino)phenyl]-3,5-difluorophenyl]benzo[f]benzotriazole-4,9-dione
SMILESCN(C)c1cccc(-c2c(F)cc(-n3nnc4c3C(=O)c3ccccc3C4=O)cc2F)c1
InChIInChI=1S/C24H16F2N4O2/c1-29(2)14-7-5-6-13(10-14)20-18(25)11-15(12-19(20)26)30-22-21(27-28-30)23(31)16-8-3-4-9-17(16)24(22)32/h3-12H,1-2H3
InChIKeyDIQAKQHNMJSKDT-UHFFFAOYSA-N
XLogP4.05
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dimethylamino)phenyl]-3,5-difluorophenyl]benzo[f]benzotriazole-4,9-dione?
The IUPAC name of 3-[4-[3-(dimethylamino)phenyl]-3,5-difluorophenyl]benzo[f]benzotriazole-4,9-dione (CID 154700496) is 3-[4-[3-(dimethylamino)phenyl]-3,5-difluorophenyl]benzo[f]benzotriazole-4,9-dione.
What is the SMILES notation for 3-[4-[3-(dimethylamino)phenyl]-3,5-difluorophenyl]benzo[f]benzotriazole-4,9-dione?
The canonical SMILES for 3-[4-[3-(dimethylamino)phenyl]-3,5-difluorophenyl]benzo[f]benzotriazole-4,9-dione is CN(C)c1cccc(-c2c(F)cc(-n3nnc4c3C(=O)c3ccccc3C4=O)cc2F)c1.
What is the InChIKey of 3-[4-[3-(dimethylamino)phenyl]-3,5-difluorophenyl]benzo[f]benzotriazole-4,9-dione?
The InChIKey is DIQAKQHNMJSKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N4O2/c1-29(2)14-7-5-6-13(10-14)20-18(25)11-15(12-19(20)26)30-22-21(27-28-30)23(31)16-8-3-4-9-17(16)24(22)32/h3-12H,1-2H3.
What are the key properties of 3-[4-[3-(dimethylamino)phenyl]-3,5-difluorophenyl]benzo[f]benzotriazole-4,9-dione?
3-[4-[3-(dimethylamino)phenyl]-3,5-difluorophenyl]benzo[f]benzotriazole-4,9-dione has a molecular weight of 430.41 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(dimethylamino)phenyl]-3,5-difluorophenyl]benzo[f]benzotriazole-4,9-dione is sourced from PubChem (CID 154700496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).