2-[3,5-di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline

C42H22F2N2O2 — CID 90049930

IUPAC2-[3,5-di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
SMILESFc1c(F)c2ccc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4ccc5oc6ccccc6c5c4)c3)nc2c2ncccc12
InChIInChI=1S/C42H22F2N2O2/c43-39-30-8-5-17-45-41(30)42-31(40(39)44)13-14-34(46-42)27-19-25(23-11-15-37-32(21-23)28-6-1-3-9-35(28)47-37)18-26(20-27)24-12-16-38-33(22-24)29-7-2-4-10-36(29)48-38/h1-22H
InChIKeyVAVWRKQURQTILS-UHFFFAOYSA-N
MW624.65 g/mol
LogP11.86
Rot. Bonds3

About 2-[3,5-di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline

2-[3,5-di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline (PubChem CID 90049930) has the molecular formula C42H22F2N2O2 and a molecular weight of 624.65 g/mol. Its IUPAC name is 2-[3,5-di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3,5-di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
PubChem CID90049930
Molecular FormulaC42H22F2N2O2
Molecular Weight624.65 g/mol
Exact Mass624.16
IUPAC Name2-[3,5-di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
SMILESFc1c(F)c2ccc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4ccc5oc6ccccc6c5c4)c3)nc2c2ncccc12
InChIInChI=1S/C42H22F2N2O2/c43-39-30-8-5-17-45-41(30)42-31(40(39)44)13-14-34(46-42)27-19-25(23-11-15-37-32(21-23)28-6-1-3-9-35(28)47-37)18-26(20-27)24-12-16-38-33(22-24)29-7-2-4-10-36(29)48-38/h1-22H
InChIKeyVAVWRKQURQTILS-UHFFFAOYSA-N
XLogP11.86
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-{4-[2-(1-Benzofuran-3-yl)ethyl]-1-piperazinyl}-6-fluoroquinoline
CID 11383270
8-(1-benzofuran-5-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[4,5-c]quinoline
CID 137654245
5-(1-Benzofuran-2-yl)-2-(difluoromethoxy)-7-methylquinoxaline
CID 134181112
8-[(R)-1-benzofuran-5-yl-(4-fluorophenyl)methyl]quinoline
CID 134956522
dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate)
CID 139205035
4-(5-dibenzofuran-2-yl-2H-triazol-4-yl)quinoline
CID 177658279
8-[4-[2-(5-Fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]quinoline
CID 11153056
6-Fluoro-8-[4-[2-(5-fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]quinoline
CID 11223112
8-[4-[2-(5-Fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]-6-methoxyquinoline
CID 11223456
8-[4-[2-(1-Benzofuran-3-yl)propyl]piperazin-1-yl]-6-fluoroquinoline
CID 11234657
8-[4-[4-(1-Benzofuran-2-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline
CID 11258941
6-Fluoro-8-[4-[4-(5-methoxy-1-benzofuran-3-yl)cyclohexyl]piperazin-1-yl]quinoline
CID 11271120

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline?
The IUPAC name of 2-[3,5-di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline (CID 90049930) is 2-[3,5-di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline.
What is the SMILES notation for 2-[3,5-di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline?
The canonical SMILES for 2-[3,5-di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline is Fc1c(F)c2ccc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4ccc5oc6ccccc6c5c4)c3)nc2c2ncccc12.
What is the InChIKey of 2-[3,5-di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline?
The InChIKey is VAVWRKQURQTILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22F2N2O2/c43-39-30-8-5-17-45-41(30)42-31(40(39)44)13-14-34(46-42)27-19-25(23-11-15-37-32(21-23)28-6-1-3-9-35(28)47-37)18-26(20-27)24-12-16-38-33(22-24)29-7-2-4-10-36(29)48-38/h1-22H.
What are the key properties of 2-[3,5-di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline?
2-[3,5-di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline has a molecular weight of 624.65 g/mol, XLogP of 11.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline is sourced from PubChem (CID 90049930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).