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

C56H36F2N4 — CID 59736507

IUPAC2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline
SMILESCc1cc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(F)nc4c3n2)c(C)cc1-c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(F)nc3c2n1
InChIInChI=1S/C56H36F2N4/c1-33-27-44(50-30-46(36-17-9-4-10-18-36)40-24-26-42-48(38-21-13-6-14-22-38)32-52(58)62-56(42)54(40)60-50)34(2)28-43(33)49-29-45(35-15-7-3-8-16-35)39-23-25-41-47(37-19-11-5-12-20-37)31-51(57)61-55(41)53(39)59-49/h3-32H,1-2H3
InChIKeyXBICNFIKQQUDMA-UHFFFAOYSA-N
MW802.93 g/mol
LogP14.78
Rot. Bonds6

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

2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline (PubChem CID 59736507) has the molecular formula C56H36F2N4 and a molecular weight of 802.93 g/mol. Its IUPAC name is 2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline
PubChem CID59736507
Molecular FormulaC56H36F2N4
Molecular Weight802.93 g/mol
Exact Mass802.29
IUPAC Name2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline
SMILESCc1cc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(F)nc4c3n2)c(C)cc1-c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(F)nc3c2n1
InChIInChI=1S/C56H36F2N4/c1-33-27-44(50-30-46(36-17-9-4-10-18-36)40-24-26-42-48(38-21-13-6-14-22-38)32-52(58)62-56(42)54(40)60-50)34(2)28-43(33)49-29-45(35-15-7-3-8-16-35)39-23-25-41-47(37-19-11-5-12-20-37)31-51(57)61-55(41)53(39)59-49/h3-32H,1-2H3
InChIKeyXBICNFIKQQUDMA-UHFFFAOYSA-N
XLogP14.78
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.93
LogP ≤ 514.78
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-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline (CID 59736507) is 2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline is Cc1cc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(F)nc4c3n2)c(C)cc1-c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(F)nc3c2n1.
What is the InChIKey of 2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is XBICNFIKQQUDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36F2N4/c1-33-27-44(50-30-46(36-17-9-4-10-18-36)40-24-26-42-48(38-21-13-6-14-22-38)32-52(58)62-56(42)54(40)60-50)34(2)28-43(33)49-29-45(35-15-7-3-8-16-35)39-23-25-41-47(37-19-11-5-12-20-37)31-51(57)61-55(41)53(39)59-49/h3-32H,1-2H3.
What are the key properties of 2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline?
2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 802.93 g/mol, XLogP of 14.78, 6 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-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 59736507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).