2-[3,5-di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline

C42H22F2N2S2 — CID 90050108

IUPAC2-[3,5-di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
SMILESFc1c(F)c2ccc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)nc2c2ncccc12
InChIInChI=1S/C42H22F2N2S2/c43-37-32-14-7-19-45-39(32)40-33(38(37)44)17-18-34(46-40)25-21-23(26-10-5-12-30-28-8-1-3-15-35(28)47-41(26)30)20-24(22-25)27-11-6-13-31-29-9-2-4-16-36(29)48-42(27)31/h1-22H
InChIKeyIUXIKPJDISZWFQ-UHFFFAOYSA-N
MW656.78 g/mol
LogP12.80
Rot. Bonds3

About 2-[3,5-di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline

2-[3,5-di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline (PubChem CID 90050108) has the molecular formula C42H22F2N2S2 and a molecular weight of 656.78 g/mol. Its IUPAC name is 2-[3,5-di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3,5-di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
PubChem CID90050108
Molecular FormulaC42H22F2N2S2
Molecular Weight656.78 g/mol
Exact Mass656.12
IUPAC Name2-[3,5-di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
SMILESFc1c(F)c2ccc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)nc2c2ncccc12
InChIInChI=1S/C42H22F2N2S2/c43-37-32-14-7-19-45-39(32)40-33(38(37)44)17-18-34(46-40)25-21-23(26-10-5-12-30-28-8-1-3-15-35(28)47-41(26)30)20-24(22-25)27-11-6-13-31-29-9-2-4-16-36(29)48-42(27)31/h1-22H
InChIKeyIUXIKPJDISZWFQ-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-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline?
The IUPAC name of 2-[3,5-di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline (CID 90050108) is 2-[3,5-di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline.
What is the SMILES notation for 2-[3,5-di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline?
The canonical SMILES for 2-[3,5-di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline is Fc1c(F)c2ccc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)nc2c2ncccc12.
What is the InChIKey of 2-[3,5-di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline?
The InChIKey is IUXIKPJDISZWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22F2N2S2/c43-37-32-14-7-19-45-39(32)40-33(38(37)44)17-18-34(46-40)25-21-23(26-10-5-12-30-28-8-1-3-15-35(28)47-41(26)30)20-24(22-25)27-11-6-13-31-29-9-2-4-16-36(29)48-42(27)31/h1-22H.
What are the key properties of 2-[3,5-di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline?
2-[3,5-di(dibenzothiophen-4-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-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline is sourced from PubChem (CID 90050108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).