2-fluoro-9-[4-(9-fluoro-4,7-dimethyl-1,10-phenanthrolin-2-yl)phenyl]-4,7-dimethyl-1,10-phenanthroline

C34H24F2N4 — CID 59736516

IUPAC2-fluoro-9-[4-(9-fluoro-4,7-dimethyl-1,10-phenanthrolin-2-yl)phenyl]-4,7-dimethyl-1,10-phenanthroline
SMILESCc1cc(F)nc2c1ccc1c(C)cc(-c3ccc(-c4cc(C)c5ccc6c(C)cc(F)nc6c5n4)cc3)nc12
InChIInChI=1S/C34H24F2N4/c1-17-13-27(37-31-23(17)9-11-25-19(3)15-29(35)39-33(25)31)21-5-7-22(8-6-21)28-14-18(2)24-10-12-26-20(4)16-30(36)40-34(26)32(24)38-28/h5-16H,1-4H3
InChIKeyHRBDXSSNAZQVAQ-UHFFFAOYSA-N
MW526.59 g/mol
LogP8.73
Rot. Bonds2

About 2-fluoro-9-[4-(9-fluoro-4,7-dimethyl-1,10-phenanthrolin-2-yl)phenyl]-4,7-dimethyl-1,10-phenanthroline

2-fluoro-9-[4-(9-fluoro-4,7-dimethyl-1,10-phenanthrolin-2-yl)phenyl]-4,7-dimethyl-1,10-phenanthroline (PubChem CID 59736516) has the molecular formula C34H24F2N4 and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-fluoro-9-[4-(9-fluoro-4,7-dimethyl-1,10-phenanthrolin-2-yl)phenyl]-4,7-dimethyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-fluoro-9-[4-(9-fluoro-4,7-dimethyl-1,10-phenanthrolin-2-yl)phenyl]-4,7-dimethyl-1,10-phenanthroline
PubChem CID59736516
Molecular FormulaC34H24F2N4
Molecular Weight526.59 g/mol
Exact Mass526.20
IUPAC Name2-fluoro-9-[4-(9-fluoro-4,7-dimethyl-1,10-phenanthrolin-2-yl)phenyl]-4,7-dimethyl-1,10-phenanthroline
SMILESCc1cc(F)nc2c1ccc1c(C)cc(-c3ccc(-c4cc(C)c5ccc6c(C)cc(F)nc6c5n4)cc3)nc12
InChIInChI=1S/C34H24F2N4/c1-17-13-27(37-31-23(17)9-11-25-19(3)15-29(35)39-33(25)31)21-5-7-22(8-6-21)28-14-18(2)24-10-12-26-20(4)16-30(36)40-34(26)32(24)38-28/h5-16H,1-4H3
InChIKeyHRBDXSSNAZQVAQ-UHFFFAOYSA-N
XLogP8.73
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 58.73
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-4,7-dimethyl-1,10-phenanthrolin-2-yl)phenyl]-4,7-dimethyl-1,10-phenanthroline?
The IUPAC name of 2-fluoro-9-[4-(9-fluoro-4,7-dimethyl-1,10-phenanthrolin-2-yl)phenyl]-4,7-dimethyl-1,10-phenanthroline (CID 59736516) is 2-fluoro-9-[4-(9-fluoro-4,7-dimethyl-1,10-phenanthrolin-2-yl)phenyl]-4,7-dimethyl-1,10-phenanthroline.
What is the SMILES notation for 2-fluoro-9-[4-(9-fluoro-4,7-dimethyl-1,10-phenanthrolin-2-yl)phenyl]-4,7-dimethyl-1,10-phenanthroline?
The canonical SMILES for 2-fluoro-9-[4-(9-fluoro-4,7-dimethyl-1,10-phenanthrolin-2-yl)phenyl]-4,7-dimethyl-1,10-phenanthroline is Cc1cc(F)nc2c1ccc1c(C)cc(-c3ccc(-c4cc(C)c5ccc6c(C)cc(F)nc6c5n4)cc3)nc12.
What is the InChIKey of 2-fluoro-9-[4-(9-fluoro-4,7-dimethyl-1,10-phenanthrolin-2-yl)phenyl]-4,7-dimethyl-1,10-phenanthroline?
The InChIKey is HRBDXSSNAZQVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F2N4/c1-17-13-27(37-31-23(17)9-11-25-19(3)15-29(35)39-33(25)31)21-5-7-22(8-6-21)28-14-18(2)24-10-12-26-20(4)16-30(36)40-34(26)32(24)38-28/h5-16H,1-4H3.
What are the key properties of 2-fluoro-9-[4-(9-fluoro-4,7-dimethyl-1,10-phenanthrolin-2-yl)phenyl]-4,7-dimethyl-1,10-phenanthroline?
2-fluoro-9-[4-(9-fluoro-4,7-dimethyl-1,10-phenanthrolin-2-yl)phenyl]-4,7-dimethyl-1,10-phenanthroline has a molecular weight of 526.59 g/mol, XLogP of 8.73, 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-4,7-dimethyl-1,10-phenanthrolin-2-yl)phenyl]-4,7-dimethyl-1,10-phenanthroline is sourced from PubChem (CID 59736516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).