3-dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline

C36H18F2N2OS — CID 123925014

IUPAC3-dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline
SMILESFc1c(F)c2cc(-c3ccc4sc5ccccc5c4c3)cnc2c2ncc(-c3ccc4oc5ccccc5c4c3)cc12
InChIInChI=1S/C36H18F2N2OS/c37-33-27-15-21(19-9-11-30-25(13-19)23-5-1-3-7-29(23)41-30)17-39-35(27)36-28(34(33)38)16-22(18-40-36)20-10-12-32-26(14-20)24-6-2-4-8-31(24)42-32/h1-18H
InChIKeyQPQCIGKKBBPIHQ-UHFFFAOYSA-N
MW564.62 g/mol
LogP10.66
Rot. Bonds2

About 3-dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline

3-dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline (PubChem CID 123925014) has the molecular formula C36H18F2N2OS and a molecular weight of 564.62 g/mol. Its IUPAC name is 3-dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline.

Molecular Properties

Compound Name3-dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline
PubChem CID123925014
Molecular FormulaC36H18F2N2OS
Molecular Weight564.62 g/mol
Exact Mass564.11
IUPAC Name3-dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline
SMILESFc1c(F)c2cc(-c3ccc4sc5ccccc5c4c3)cnc2c2ncc(-c3ccc4oc5ccccc5c4c3)cc12
InChIInChI=1S/C36H18F2N2OS/c37-33-27-15-21(19-9-11-30-25(13-19)23-5-1-3-7-29(23)41-30)17-39-35(27)36-28(34(33)38)16-22(18-40-36)20-10-12-32-26(14-20)24-6-2-4-8-31(24)42-32/h1-18H
InChIKeyQPQCIGKKBBPIHQ-UHFFFAOYSA-N
XLogP10.66
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 510.66
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 3-dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline?
The IUPAC name of 3-dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline (CID 123925014) is 3-dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline.
What is the SMILES notation for 3-dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline?
The canonical SMILES for 3-dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline is Fc1c(F)c2cc(-c3ccc4sc5ccccc5c4c3)cnc2c2ncc(-c3ccc4oc5ccccc5c4c3)cc12.
What is the InChIKey of 3-dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline?
The InChIKey is QPQCIGKKBBPIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18F2N2OS/c37-33-27-15-21(19-9-11-30-25(13-19)23-5-1-3-7-29(23)41-30)17-39-35(27)36-28(34(33)38)16-22(18-40-36)20-10-12-32-26(14-20)24-6-2-4-8-31(24)42-32/h1-18H.
What are the key properties of 3-dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline?
3-dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline has a molecular weight of 564.62 g/mol, XLogP of 10.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline is sourced from PubChem (CID 123925014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).