2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline

C44H28F2N4 — CID 59736498

IUPAC2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline
SMILESCc1cc(-c2ccc3ccc4c(-c5ccccc5)cc(F)nc4c3n2)c(C)cc1-c1ccc2ccc3c(-c4ccccc4)cc(F)nc3c2n1
InChIInChI=1S/C44H28F2N4/c1-25-21-34(38-20-16-30-14-18-32-36(28-11-7-4-8-12-28)24-40(46)50-44(32)42(30)48-38)26(2)22-33(25)37-19-15-29-13-17-31-35(27-9-5-3-6-10-27)23-39(45)49-43(31)41(29)47-37/h3-24H,1-2H3
InChIKeyLAXNMWXHYGWYKT-UHFFFAOYSA-N
MW650.73 g/mol
LogP11.44
Rot. Bonds4

About 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline

2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline (PubChem CID 59736498) has the molecular formula C44H28F2N4 and a molecular weight of 650.73 g/mol. Its IUPAC name is 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline
PubChem CID59736498
Molecular FormulaC44H28F2N4
Molecular Weight650.73 g/mol
Exact Mass650.23
IUPAC Name2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline
SMILESCc1cc(-c2ccc3ccc4c(-c5ccccc5)cc(F)nc4c3n2)c(C)cc1-c1ccc2ccc3c(-c4ccccc4)cc(F)nc3c2n1
InChIInChI=1S/C44H28F2N4/c1-25-21-34(38-20-16-30-14-18-32-36(28-11-7-4-8-12-28)24-40(46)50-44(32)42(30)48-38)26(2)22-33(25)37-19-15-29-13-17-31-35(27-9-5-3-6-10-27)23-39(45)49-43(31)41(29)47-37/h3-24H,1-2H3
InChIKeyLAXNMWXHYGWYKT-UHFFFAOYSA-N
XLogP11.44
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 511.44
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-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline?
The IUPAC name of 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline (CID 59736498) is 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline is Cc1cc(-c2ccc3ccc4c(-c5ccccc5)cc(F)nc4c3n2)c(C)cc1-c1ccc2ccc3c(-c4ccccc4)cc(F)nc3c2n1.
What is the InChIKey of 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline?
The InChIKey is LAXNMWXHYGWYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28F2N4/c1-25-21-34(38-20-16-30-14-18-32-36(28-11-7-4-8-12-28)24-40(46)50-44(32)42(30)48-38)26(2)22-33(25)37-19-15-29-13-17-31-35(27-9-5-3-6-10-27)23-39(45)49-43(31)41(29)47-37/h3-24H,1-2H3.
What are the key properties of 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline?
2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline has a molecular weight of 650.73 g/mol, XLogP of 11.44, 4 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-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline is sourced from PubChem (CID 59736498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).