2-fluoro-9-[4-(9-fluoro-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-1,10-phenanthroline

C32H20F2N4 — CID 59736407

IUPAC2-fluoro-9-[4-(9-fluoro-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-1,10-phenanthroline
SMILESCc1cc(-c2ccc3ccc4ccc(F)nc4c3n2)c(C)cc1-c1ccc2ccc3ccc(F)nc3c2n1
InChIInChI=1S/C32H20F2N4/c1-17-15-24(26-12-8-20-4-6-22-10-14-28(34)38-32(22)30(20)36-26)18(2)16-23(17)25-11-7-19-3-5-21-9-13-27(33)37-31(21)29(19)35-25/h3-16H,1-2H3
InChIKeyIYLDDMZOQDVNHJ-UHFFFAOYSA-N
MW498.54 g/mol
LogP8.11
Rot. Bonds2

About 2-fluoro-9-[4-(9-fluoro-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-1,10-phenanthroline

2-fluoro-9-[4-(9-fluoro-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-1,10-phenanthroline (PubChem CID 59736407) has the molecular formula C32H20F2N4 and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-fluoro-9-[4-(9-fluoro-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-fluoro-9-[4-(9-fluoro-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-1,10-phenanthroline
PubChem CID59736407
Molecular FormulaC32H20F2N4
Molecular Weight498.54 g/mol
Exact Mass498.17
IUPAC Name2-fluoro-9-[4-(9-fluoro-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-1,10-phenanthroline
SMILESCc1cc(-c2ccc3ccc4ccc(F)nc4c3n2)c(C)cc1-c1ccc2ccc3ccc(F)nc3c2n1
InChIInChI=1S/C32H20F2N4/c1-17-15-24(26-12-8-20-4-6-22-10-14-28(34)38-32(22)30(20)36-26)18(2)16-23(17)25-11-7-19-3-5-21-9-13-27(33)37-31(21)29(19)35-25/h3-16H,1-2H3
InChIKeyIYLDDMZOQDVNHJ-UHFFFAOYSA-N
XLogP8.11
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-9-[4-(9-fluoro-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-1,10-phenanthroline?
The IUPAC name of 2-fluoro-9-[4-(9-fluoro-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-1,10-phenanthroline (CID 59736407) is 2-fluoro-9-[4-(9-fluoro-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-fluoro-9-[4-(9-fluoro-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-1,10-phenanthroline?
The canonical SMILES for 2-fluoro-9-[4-(9-fluoro-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-1,10-phenanthroline is Cc1cc(-c2ccc3ccc4ccc(F)nc4c3n2)c(C)cc1-c1ccc2ccc3ccc(F)nc3c2n1.
What is the InChIKey of 2-fluoro-9-[4-(9-fluoro-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-1,10-phenanthroline?
The InChIKey is IYLDDMZOQDVNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20F2N4/c1-17-15-24(26-12-8-20-4-6-22-10-14-28(34)38-32(22)30(20)36-26)18(2)16-23(17)25-11-7-19-3-5-21-9-13-27(33)37-31(21)29(19)35-25/h3-16H,1-2H3.
What are the key properties of 2-fluoro-9-[4-(9-fluoro-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-1,10-phenanthroline?
2-fluoro-9-[4-(9-fluoro-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-1,10-phenanthroline has a molecular weight of 498.54 g/mol, XLogP of 8.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-9-[4-(9-fluoro-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-1,10-phenanthroline is sourced from PubChem (CID 59736407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).