6-methyl-3-[4-methyl-6-(trifluoromethoxy)dibenzothiophen-3-yl]-4-(trifluoromethyl)dibenzofuran

C28H16F6O2S — CID 138651743

IUPAC6-methyl-3-[4-methyl-6-(trifluoromethoxy)dibenzothiophen-3-yl]-4-(trifluoromethyl)dibenzofuran
SMILESCc1cccc2c1oc1c(C(F)(F)F)c(-c3ccc4c(sc5c(OC(F)(F)F)cccc54)c3C)ccc12
InChIInChI=1S/C28H16F6O2S/c1-13-5-3-6-17-18-11-10-16(22(27(29,30)31)24(18)35-23(13)17)15-9-12-20-19-7-4-8-21(36-28(32,33)34)26(19)37-25(20)14(15)2/h3-12H,1-2H3
InChIKeyOQWDFJUPCMFHHU-UHFFFAOYSA-N
MW530.49 g/mol
LogP10.16
Rot. Bonds2

About 6-methyl-3-[4-methyl-6-(trifluoromethoxy)dibenzothiophen-3-yl]-4-(trifluoromethyl)dibenzofuran

6-methyl-3-[4-methyl-6-(trifluoromethoxy)dibenzothiophen-3-yl]-4-(trifluoromethyl)dibenzofuran (PubChem CID 138651743) has the molecular formula C28H16F6O2S and a molecular weight of 530.49 g/mol. Its IUPAC name is 6-methyl-3-[4-methyl-6-(trifluoromethoxy)dibenzothiophen-3-yl]-4-(trifluoromethyl)dibenzofuran.

Molecular Properties

Compound Name6-methyl-3-[4-methyl-6-(trifluoromethoxy)dibenzothiophen-3-yl]-4-(trifluoromethyl)dibenzofuran
PubChem CID138651743
Molecular FormulaC28H16F6O2S
Molecular Weight530.49 g/mol
Exact Mass530.08
IUPAC Name6-methyl-3-[4-methyl-6-(trifluoromethoxy)dibenzothiophen-3-yl]-4-(trifluoromethyl)dibenzofuran
SMILESCc1cccc2c1oc1c(C(F)(F)F)c(-c3ccc4c(sc5c(OC(F)(F)F)cccc54)c3C)ccc12
InChIInChI=1S/C28H16F6O2S/c1-13-5-3-6-17-18-11-10-16(22(27(29,30)31)24(18)35-23(13)17)15-9-12-20-19-7-4-8-21(36-28(32,33)34)26(19)37-25(20)14(15)2/h3-12H,1-2H3
InChIKeyOQWDFJUPCMFHHU-UHFFFAOYSA-N
XLogP10.16
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.49
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[4-methyl-6-(trifluoromethoxy)dibenzothiophen-3-yl]-4-(trifluoromethyl)dibenzofuran?
The IUPAC name of 6-methyl-3-[4-methyl-6-(trifluoromethoxy)dibenzothiophen-3-yl]-4-(trifluoromethyl)dibenzofuran (CID 138651743) is 6-methyl-3-[4-methyl-6-(trifluoromethoxy)dibenzothiophen-3-yl]-4-(trifluoromethyl)dibenzofuran.
What is the SMILES notation for 6-methyl-3-[4-methyl-6-(trifluoromethoxy)dibenzothiophen-3-yl]-4-(trifluoromethyl)dibenzofuran?
The canonical SMILES for 6-methyl-3-[4-methyl-6-(trifluoromethoxy)dibenzothiophen-3-yl]-4-(trifluoromethyl)dibenzofuran is Cc1cccc2c1oc1c(C(F)(F)F)c(-c3ccc4c(sc5c(OC(F)(F)F)cccc54)c3C)ccc12.
What is the InChIKey of 6-methyl-3-[4-methyl-6-(trifluoromethoxy)dibenzothiophen-3-yl]-4-(trifluoromethyl)dibenzofuran?
The InChIKey is OQWDFJUPCMFHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F6O2S/c1-13-5-3-6-17-18-11-10-16(22(27(29,30)31)24(18)35-23(13)17)15-9-12-20-19-7-4-8-21(36-28(32,33)34)26(19)37-25(20)14(15)2/h3-12H,1-2H3.
What are the key properties of 6-methyl-3-[4-methyl-6-(trifluoromethoxy)dibenzothiophen-3-yl]-4-(trifluoromethyl)dibenzofuran?
6-methyl-3-[4-methyl-6-(trifluoromethoxy)dibenzothiophen-3-yl]-4-(trifluoromethyl)dibenzofuran has a molecular weight of 530.49 g/mol, XLogP of 10.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[4-methyl-6-(trifluoromethoxy)dibenzothiophen-3-yl]-4-(trifluoromethyl)dibenzofuran is sourced from PubChem (CID 138651743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).