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

C42H22F2N2S2 — CID 90050104

IUPAC2-[3,5-di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
SMILESFc1c(F)c2ccc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)nc2c2ncccc12
InChIInChI=1S/C42H22F2N2S2/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
InChIKeyIVVUNIXTMYKIQC-UHFFFAOYSA-N
MW656.78 g/mol
LogP12.80
Rot. Bonds3

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

2-[3,5-di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline (PubChem CID 90050104) has the molecular formula C42H22F2N2S2 and a molecular weight of 656.78 g/mol. Its IUPAC name is 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3,5-di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
PubChem CID90050104
Molecular FormulaC42H22F2N2S2
Molecular Weight656.78 g/mol
Exact Mass656.12
IUPAC Name2-[3,5-di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
SMILESFc1c(F)c2ccc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)nc2c2ncccc12
InChIInChI=1S/C42H22F2N2S2/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
InChIKeyIVVUNIXTMYKIQC-UHFFFAOYSA-N
XLogP12.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 512.80
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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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline?
The IUPAC name of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline (CID 90050104) is 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline.
What is the SMILES notation for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline?
The canonical SMILES for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline is Fc1c(F)c2ccc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)nc2c2ncccc12.
What is the InChIKey of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline?
The InChIKey is IVVUNIXTMYKIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22F2N2S2/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(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline?
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline has a molecular weight of 656.78 g/mol, XLogP of 12.80, 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(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline is sourced from PubChem (CID 90050104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).