2,9-bis[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

C48H26F2N6 — CID 118445523

IUPAC2,9-bis[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESFc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cc(F)cc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1
InChIInChI=1S/C48H26F2N6/c49-37-23-33(39-15-11-29-7-5-27-3-1-19-51-43(27)45(29)53-39)21-35(25-37)41-17-13-31-9-10-32-14-18-42(56-48(32)47(31)55-41)36-22-34(24-38(50)26-36)40-16-12-30-8-6-28-4-2-20-52-44(28)46(30)54-40/h1-26H
InChIKeyXNVPDBVMCZNSBT-UHFFFAOYSA-N
MW724.77 g/mol
LogP11.92
Rot. Bonds4

About 2,9-bis[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

2,9-bis[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 118445523) has the molecular formula C48H26F2N6 and a molecular weight of 724.77 g/mol. Its IUPAC name is 2,9-bis[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
PubChem CID118445523
Molecular FormulaC48H26F2N6
Molecular Weight724.77 g/mol
Exact Mass724.22
IUPAC Name2,9-bis[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESFc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cc(F)cc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1
InChIInChI=1S/C48H26F2N6/c49-37-23-33(39-15-11-29-7-5-27-3-1-19-51-43(27)45(29)53-39)21-35(25-37)41-17-13-31-9-10-32-14-18-42(56-48(32)47(31)55-41)36-22-34(24-38(50)26-36)40-16-12-30-8-6-28-4-2-20-52-44(28)46(30)54-40/h1-26H
InChIKeyXNVPDBVMCZNSBT-UHFFFAOYSA-N
XLogP11.92
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.77
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,9-bis[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2,9-bis[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (CID 118445523) is 2,9-bis[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2,9-bis[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is Fc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cc(F)cc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1.
What is the InChIKey of 2,9-bis[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is XNVPDBVMCZNSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26F2N6/c49-37-23-33(39-15-11-29-7-5-27-3-1-19-51-43(27)45(29)53-39)21-35(25-37)41-17-13-31-9-10-32-14-18-42(56-48(32)47(31)55-41)36-22-34(24-38(50)26-36)40-16-12-30-8-6-28-4-2-20-52-44(28)46(30)54-40/h1-26H.
What are the key properties of 2,9-bis[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
2,9-bis[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 724.77 g/mol, XLogP of 11.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 118445523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).