6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline

C30H16F2N2S — CID 171419675

IUPAC6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline
SMILESFc1ccc2cnc(-c3cccc4c3sc3c(-c5cc6cc(F)ccc6cn5)cccc34)cc2c1
InChIInChI=1S/C30H16F2N2S/c31-21-9-7-17-15-33-27(13-19(17)11-21)25-5-1-3-23-24-4-2-6-26(30(24)35-29(23)25)28-14-20-12-22(32)10-8-18(20)16-34-28/h1-16H
InChIKeyWYTARCUFHVBQFE-UHFFFAOYSA-N
MW474.54 g/mol
LogP8.76
Rot. Bonds2

About 6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline

6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline (PubChem CID 171419675) has the molecular formula C30H16F2N2S and a molecular weight of 474.54 g/mol. Its IUPAC name is 6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline.

Molecular Properties

Compound Name6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline
PubChem CID171419675
Molecular FormulaC30H16F2N2S
Molecular Weight474.54 g/mol
Exact Mass474.10
IUPAC Name6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline
SMILESFc1ccc2cnc(-c3cccc4c3sc3c(-c5cc6cc(F)ccc6cn5)cccc34)cc2c1
InChIInChI=1S/C30H16F2N2S/c31-21-9-7-17-15-33-27(13-19(17)11-21)25-5-1-3-23-24-4-2-6-26(30(24)35-29(23)25)28-14-20-12-22(32)10-8-18(20)16-34-28/h1-16H
InChIKeyWYTARCUFHVBQFE-UHFFFAOYSA-N
XLogP8.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-isoquinolin-3-yldibenzothiophen-4-yl)quinoline
CID 171419628
4-(2-deuteriopropan-2-yl)-2-(3-fluoronaphtho[1,2-b][1]benzothiol-10-yl)pyridine
CID 165171153
3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline
CID 171419630
3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline
CID 166577401
3-(6-dibenzothiophen-4-yl-3-pyridinyl)-7-(4-fluorophenyl)quinoline
CID 169293933
8-[4-[6-(4-fluorophenyl)naphthalen-2-yl]phenyl]-[1]benzothiolo[2,3-b]pyridine
CID 169293756
4-[cyclopropyl(dideuterio)methyl]-5-fluoro-2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridine
CID 165171036
3-(4-dibenzothiophen-4-ylphenyl)-7-[4-(4-fluorophenyl)phenyl]quinoline
CID 169293985
3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline
CID 169039149
[4-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]phenyl]-trimethylsilane
CID 169293440
3-(3,5-dimethoxyphenyl)-6-fluoroisoquinoline
CID 25058376
2-[7-(4-fluorophenyl)dibenzothiophen-4-yl]pyridine
CID 166574663

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline?
The IUPAC name of 6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline (CID 171419675) is 6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline.
What is the SMILES notation for 6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline?
The canonical SMILES for 6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline is Fc1ccc2cnc(-c3cccc4c3sc3c(-c5cc6cc(F)ccc6cn5)cccc34)cc2c1.
What is the InChIKey of 6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline?
The InChIKey is WYTARCUFHVBQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F2N2S/c31-21-9-7-17-15-33-27(13-19(17)11-21)25-5-1-3-23-24-4-2-6-26(30(24)35-29(23)25)28-14-20-12-22(32)10-8-18(20)16-34-28/h1-16H.
What are the key properties of 6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline?
6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline has a molecular weight of 474.54 g/mol, XLogP of 8.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline is sourced from PubChem (CID 171419675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).