6-(1-benzothiophen-2-yl)-1-[8-fluoro-2-methyl-7-(trifluoromethyl)dibenzofuran-4-yl]isoquinoline

C31H17F4NOS — CID 170219860

IUPAC6-(1-benzothiophen-2-yl)-1-[8-fluoro-2-methyl-7-(trifluoromethyl)dibenzofuran-4-yl]isoquinoline
SMILESCc1cc(-c2nccc3cc(-c4cc5ccccc5s4)ccc23)c2oc3cc(C(F)(F)F)c(F)cc3c2c1
InChIInChI=1S/C31H17F4NOS/c1-16-10-22-21-14-25(32)24(31(33,34)35)15-26(21)37-30(22)23(11-16)29-20-7-6-19(12-17(20)8-9-36-29)28-13-18-4-2-3-5-27(18)38-28/h2-15H,1H3
InChIKeyYBFPTRCVEQCFIA-UHFFFAOYSA-N
MW527.54 g/mol
LogP10.15
Rot. Bonds2

About 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2-methyl-7-(trifluoromethyl)dibenzofuran-4-yl]isoquinoline

6-(1-benzothiophen-2-yl)-1-[8-fluoro-2-methyl-7-(trifluoromethyl)dibenzofuran-4-yl]isoquinoline (PubChem CID 170219860) has the molecular formula C31H17F4NOS and a molecular weight of 527.54 g/mol. Its IUPAC name is 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2-methyl-7-(trifluoromethyl)dibenzofuran-4-yl]isoquinoline.

Molecular Properties

Compound Name6-(1-benzothiophen-2-yl)-1-[8-fluoro-2-methyl-7-(trifluoromethyl)dibenzofuran-4-yl]isoquinoline
PubChem CID170219860
Molecular FormulaC31H17F4NOS
Molecular Weight527.54 g/mol
Exact Mass527.10
IUPAC Name6-(1-benzothiophen-2-yl)-1-[8-fluoro-2-methyl-7-(trifluoromethyl)dibenzofuran-4-yl]isoquinoline
SMILESCc1cc(-c2nccc3cc(-c4cc5ccccc5s4)ccc23)c2oc3cc(C(F)(F)F)c(F)cc3c2c1
InChIInChI=1S/C31H17F4NOS/c1-16-10-22-21-14-25(32)24(31(33,34)35)15-26(21)37-30(22)23(11-16)29-20-7-6-19(12-17(20)8-9-36-29)28-13-18-4-2-3-5-27(18)38-28/h2-15H,1H3
InChIKeyYBFPTRCVEQCFIA-UHFFFAOYSA-N
XLogP10.15
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2-methyl-7-(trifluoromethyl)dibenzofuran-4-yl]isoquinoline with MolForge

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Related Compounds

(E)-3-[4-[[6-fluoro-2-(isoquinoline-7-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 172470410
2-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583652
4-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583654
2-[3-(Trifluoromethylsulfanyl)dibenzofuran-4-yl]pyridine
CID 132608407
Ethyl 2-(2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl)pyridine-4-carboxylate
CID 67187853
4-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123192424
5-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123195423
4-[4-Fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123231826
4-(4-Fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123267430
4-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123658201
4-(4-Fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123803089
5-(4-Fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123894791

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2-methyl-7-(trifluoromethyl)dibenzofuran-4-yl]isoquinoline?
The IUPAC name of 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2-methyl-7-(trifluoromethyl)dibenzofuran-4-yl]isoquinoline (CID 170219860) is 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2-methyl-7-(trifluoromethyl)dibenzofuran-4-yl]isoquinoline.
What is the SMILES notation for 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2-methyl-7-(trifluoromethyl)dibenzofuran-4-yl]isoquinoline?
The canonical SMILES for 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2-methyl-7-(trifluoromethyl)dibenzofuran-4-yl]isoquinoline is Cc1cc(-c2nccc3cc(-c4cc5ccccc5s4)ccc23)c2oc3cc(C(F)(F)F)c(F)cc3c2c1.
What is the InChIKey of 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2-methyl-7-(trifluoromethyl)dibenzofuran-4-yl]isoquinoline?
The InChIKey is YBFPTRCVEQCFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17F4NOS/c1-16-10-22-21-14-25(32)24(31(33,34)35)15-26(21)37-30(22)23(11-16)29-20-7-6-19(12-17(20)8-9-36-29)28-13-18-4-2-3-5-27(18)38-28/h2-15H,1H3.
What are the key properties of 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2-methyl-7-(trifluoromethyl)dibenzofuran-4-yl]isoquinoline?
6-(1-benzothiophen-2-yl)-1-[8-fluoro-2-methyl-7-(trifluoromethyl)dibenzofuran-4-yl]isoquinoline has a molecular weight of 527.54 g/mol, XLogP of 10.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2-methyl-7-(trifluoromethyl)dibenzofuran-4-yl]isoquinoline is sourced from PubChem (CID 170219860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).