3,8-di(dibenzothiophen-4-yl)-5,6-difluoro-1,10-phenanthroline

C36H18F2N2S2 — CID 134167033

IUPAC3,8-di(dibenzothiophen-4-yl)-5,6-difluoro-1,10-phenanthroline
SMILESFc1c(F)c2cc(-c3cccc4c3sc3ccccc34)cnc2c2ncc(-c3cccc4c3sc3ccccc34)cc12
InChIInChI=1S/C36H18F2N2S2/c37-31-27-15-19(21-9-5-11-25-23-7-1-3-13-29(23)41-35(21)25)17-39-33(27)34-28(32(31)38)16-20(18-40-34)22-10-6-12-26-24-8-2-4-14-30(24)42-36(22)26/h1-18H
InChIKeyVXVGHOBXVSRQIT-UHFFFAOYSA-N
MW580.68 g/mol
LogP11.13
Rot. Bonds2

About 3,8-di(dibenzothiophen-4-yl)-5,6-difluoro-1,10-phenanthroline

3,8-di(dibenzothiophen-4-yl)-5,6-difluoro-1,10-phenanthroline (PubChem CID 134167033) has the molecular formula C36H18F2N2S2 and a molecular weight of 580.68 g/mol. Its IUPAC name is 3,8-di(dibenzothiophen-4-yl)-5,6-difluoro-1,10-phenanthroline.

Molecular Properties

Compound Name3,8-di(dibenzothiophen-4-yl)-5,6-difluoro-1,10-phenanthroline
PubChem CID134167033
Molecular FormulaC36H18F2N2S2
Molecular Weight580.68 g/mol
Exact Mass580.09
IUPAC Name3,8-di(dibenzothiophen-4-yl)-5,6-difluoro-1,10-phenanthroline
SMILESFc1c(F)c2cc(-c3cccc4c3sc3ccccc34)cnc2c2ncc(-c3cccc4c3sc3ccccc34)cc12
InChIInChI=1S/C36H18F2N2S2/c37-31-27-15-19(21-9-5-11-25-23-7-1-3-13-29(23)41-35(21)25)17-39-33(27)34-28(32(31)38)16-20(18-40-34)22-10-6-12-26-24-8-2-4-14-30(24)42-36(22)26/h1-18H
InChIKeyVXVGHOBXVSRQIT-UHFFFAOYSA-N
XLogP11.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 511.13
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 3,8-di(dibenzothiophen-4-yl)-5,6-difluoro-1,10-phenanthroline?
The IUPAC name of 3,8-di(dibenzothiophen-4-yl)-5,6-difluoro-1,10-phenanthroline (CID 134167033) is 3,8-di(dibenzothiophen-4-yl)-5,6-difluoro-1,10-phenanthroline.
What is the SMILES notation for 3,8-di(dibenzothiophen-4-yl)-5,6-difluoro-1,10-phenanthroline?
The canonical SMILES for 3,8-di(dibenzothiophen-4-yl)-5,6-difluoro-1,10-phenanthroline is Fc1c(F)c2cc(-c3cccc4c3sc3ccccc34)cnc2c2ncc(-c3cccc4c3sc3ccccc34)cc12.
What is the InChIKey of 3,8-di(dibenzothiophen-4-yl)-5,6-difluoro-1,10-phenanthroline?
The InChIKey is VXVGHOBXVSRQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18F2N2S2/c37-31-27-15-19(21-9-5-11-25-23-7-1-3-13-29(23)41-35(21)25)17-39-33(27)34-28(32(31)38)16-20(18-40-34)22-10-6-12-26-24-8-2-4-14-30(24)42-36(22)26/h1-18H.
What are the key properties of 3,8-di(dibenzothiophen-4-yl)-5,6-difluoro-1,10-phenanthroline?
3,8-di(dibenzothiophen-4-yl)-5,6-difluoro-1,10-phenanthroline has a molecular weight of 580.68 g/mol, XLogP of 11.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-di(dibenzothiophen-4-yl)-5,6-difluoro-1,10-phenanthroline is sourced from PubChem (CID 134167033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).