2,6-bis(1,2,3,6,7,8,9-heptafluorodibenzothiophen-4-yl)dibenzofuran

C36H6F14OS2 — CID 89419735

IUPAC2,6-bis(1,2,3,6,7,8,9-heptafluorodibenzothiophen-4-yl)dibenzofuran
SMILESFc1c(F)c(F)c2c(sc3c(-c4ccc5oc6c(-c7c(F)c(F)c(F)c8c7sc7c(F)c(F)c(F)c(F)c78)cccc6c5c4)c(F)c(F)c(F)c32)c1F
InChIInChI=1S/C36H6F14OS2/c37-18-12(33-14(20(39)24(18)43)16-22(41)26(45)28(47)30(49)35(16)52-33)7-4-5-11-10(6-7)8-2-1-3-9(32(8)51-11)13-19(38)25(44)21(40)15-17-23(42)27(46)29(48)31(50)36(17)53-34(13)15/h1-6H
InChIKeyTVTRAKBSOKLWAM-UHFFFAOYSA-N
MW784.55 g/mol
LogP13.60
Rot. Bonds2

About 2,6-bis(1,2,3,6,7,8,9-heptafluorodibenzothiophen-4-yl)dibenzofuran

2,6-bis(1,2,3,6,7,8,9-heptafluorodibenzothiophen-4-yl)dibenzofuran (PubChem CID 89419735) has the molecular formula C36H6F14OS2 and a molecular weight of 784.55 g/mol. Its IUPAC name is 2,6-bis(1,2,3,6,7,8,9-heptafluorodibenzothiophen-4-yl)dibenzofuran.

Molecular Properties

Compound Name2,6-bis(1,2,3,6,7,8,9-heptafluorodibenzothiophen-4-yl)dibenzofuran
PubChem CID89419735
Molecular FormulaC36H6F14OS2
Molecular Weight784.55 g/mol
Exact Mass783.96
IUPAC Name2,6-bis(1,2,3,6,7,8,9-heptafluorodibenzothiophen-4-yl)dibenzofuran
SMILESFc1c(F)c(F)c2c(sc3c(-c4ccc5oc6c(-c7c(F)c(F)c(F)c8c7sc7c(F)c(F)c(F)c(F)c78)cccc6c5c4)c(F)c(F)c(F)c32)c1F
InChIInChI=1S/C36H6F14OS2/c37-18-12(33-14(20(39)24(18)43)16-22(41)26(45)28(47)30(49)35(16)52-33)7-4-5-11-10(6-7)8-2-1-3-9(32(8)51-11)13-19(38)25(44)21(40)15-17-23(42)27(46)29(48)31(50)36(17)53-34(13)15/h1-6H
InChIKeyTVTRAKBSOKLWAM-UHFFFAOYSA-N
XLogP13.60
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.55
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(1,2,3,6,7,8,9-heptafluorodibenzothiophen-4-yl)dibenzofuran?
The IUPAC name of 2,6-bis(1,2,3,6,7,8,9-heptafluorodibenzothiophen-4-yl)dibenzofuran (CID 89419735) is 2,6-bis(1,2,3,6,7,8,9-heptafluorodibenzothiophen-4-yl)dibenzofuran.
What is the SMILES notation for 2,6-bis(1,2,3,6,7,8,9-heptafluorodibenzothiophen-4-yl)dibenzofuran?
The canonical SMILES for 2,6-bis(1,2,3,6,7,8,9-heptafluorodibenzothiophen-4-yl)dibenzofuran is Fc1c(F)c(F)c2c(sc3c(-c4ccc5oc6c(-c7c(F)c(F)c(F)c8c7sc7c(F)c(F)c(F)c(F)c78)cccc6c5c4)c(F)c(F)c(F)c32)c1F.
What is the InChIKey of 2,6-bis(1,2,3,6,7,8,9-heptafluorodibenzothiophen-4-yl)dibenzofuran?
The InChIKey is TVTRAKBSOKLWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H6F14OS2/c37-18-12(33-14(20(39)24(18)43)16-22(41)26(45)28(47)30(49)35(16)52-33)7-4-5-11-10(6-7)8-2-1-3-9(32(8)51-11)13-19(38)25(44)21(40)15-17-23(42)27(46)29(48)31(50)36(17)53-34(13)15/h1-6H.
What are the key properties of 2,6-bis(1,2,3,6,7,8,9-heptafluorodibenzothiophen-4-yl)dibenzofuran?
2,6-bis(1,2,3,6,7,8,9-heptafluorodibenzothiophen-4-yl)dibenzofuran has a molecular weight of 784.55 g/mol, XLogP of 13.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(1,2,3,6,7,8,9-heptafluorodibenzothiophen-4-yl)dibenzofuran is sourced from PubChem (CID 89419735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).