4,7-bis(4-fluorophenyl)-3,8-dimethyl-1,10-phenanthroline-5,6-dione

C26H16F2N2O2 — CID 58490134

IUPAC4,7-bis(4-fluorophenyl)-3,8-dimethyl-1,10-phenanthroline-5,6-dione
SMILESCc1cnc2c(c1-c1ccc(F)cc1)C(=O)C(=O)c1c-2ncc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C26H16F2N2O2/c1-13-11-29-23-21(19(13)15-3-7-17(27)8-4-15)25(31)26(32)22-20(14(2)12-30-24(22)23)16-5-9-18(28)10-6-16/h3-12H,1-2H3
InChIKeyXLDDYQYLLJVBMS-UHFFFAOYSA-N
MW426.42 g/mol
LogP5.75
Rot. Bonds2

About 4,7-bis(4-fluorophenyl)-3,8-dimethyl-1,10-phenanthroline-5,6-dione

4,7-bis(4-fluorophenyl)-3,8-dimethyl-1,10-phenanthroline-5,6-dione (PubChem CID 58490134) has the molecular formula C26H16F2N2O2 and a molecular weight of 426.42 g/mol. Its IUPAC name is 4,7-bis(4-fluorophenyl)-3,8-dimethyl-1,10-phenanthroline-5,6-dione.

Molecular Properties

Compound Name4,7-bis(4-fluorophenyl)-3,8-dimethyl-1,10-phenanthroline-5,6-dione
PubChem CID58490134
Molecular FormulaC26H16F2N2O2
Molecular Weight426.42 g/mol
Exact Mass426.12
IUPAC Name4,7-bis(4-fluorophenyl)-3,8-dimethyl-1,10-phenanthroline-5,6-dione
SMILESCc1cnc2c(c1-c1ccc(F)cc1)C(=O)C(=O)c1c-2ncc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C26H16F2N2O2/c1-13-11-29-23-21(19(13)15-3-7-17(27)8-4-15)25(31)26(32)22-20(14(2)12-30-24(22)23)16-5-9-18(28)10-6-16/h3-12H,1-2H3
InChIKeyXLDDYQYLLJVBMS-UHFFFAOYSA-N
XLogP5.75
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.42
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-fluorophenyl)-3,8-dimethyl-1,10-phenanthroline-5,6-dione?
The IUPAC name of 4,7-bis(4-fluorophenyl)-3,8-dimethyl-1,10-phenanthroline-5,6-dione (CID 58490134) is 4,7-bis(4-fluorophenyl)-3,8-dimethyl-1,10-phenanthroline-5,6-dione.
What is the SMILES notation for 4,7-bis(4-fluorophenyl)-3,8-dimethyl-1,10-phenanthroline-5,6-dione?
The canonical SMILES for 4,7-bis(4-fluorophenyl)-3,8-dimethyl-1,10-phenanthroline-5,6-dione is Cc1cnc2c(c1-c1ccc(F)cc1)C(=O)C(=O)c1c-2ncc(C)c1-c1ccc(F)cc1.
What is the InChIKey of 4,7-bis(4-fluorophenyl)-3,8-dimethyl-1,10-phenanthroline-5,6-dione?
The InChIKey is XLDDYQYLLJVBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F2N2O2/c1-13-11-29-23-21(19(13)15-3-7-17(27)8-4-15)25(31)26(32)22-20(14(2)12-30-24(22)23)16-5-9-18(28)10-6-16/h3-12H,1-2H3.
What are the key properties of 4,7-bis(4-fluorophenyl)-3,8-dimethyl-1,10-phenanthroline-5,6-dione?
4,7-bis(4-fluorophenyl)-3,8-dimethyl-1,10-phenanthroline-5,6-dione has a molecular weight of 426.42 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(4-fluorophenyl)-3,8-dimethyl-1,10-phenanthroline-5,6-dione is sourced from PubChem (CID 58490134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).