3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline

C34H26N2S — CID 171419630

IUPAC3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline
SMILESCc1cc(C)c2cnc(-c3cccc4c3sc3c(-c5cc6cc(C)cc(C)c6cn5)cccc34)cc2c1
InChIInChI=1S/C34H26N2S/c1-19-11-21(3)29-17-35-31(15-23(29)13-19)27-9-5-7-25-26-8-6-10-28(34(26)37-33(25)27)32-16-24-14-20(2)12-22(4)30(24)18-36-32/h5-18H,1-4H3
InChIKeyUMOCQEKWXVZWHA-UHFFFAOYSA-N
MW494.66 g/mol
LogP9.72
Rot. Bonds2

About 3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline

3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline (PubChem CID 171419630) has the molecular formula C34H26N2S and a molecular weight of 494.66 g/mol. Its IUPAC name is 3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline.

Molecular Properties

Compound Name3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline
PubChem CID171419630
Molecular FormulaC34H26N2S
Molecular Weight494.66 g/mol
Exact Mass494.18
IUPAC Name3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline
SMILESCc1cc(C)c2cnc(-c3cccc4c3sc3c(-c5cc6cc(C)cc(C)c6cn5)cccc34)cc2c1
InChIInChI=1S/C34H26N2S/c1-19-11-21(3)29-17-35-31(15-23(29)13-19)27-9-5-7-25-26-8-6-10-28(34(26)37-33(25)27)32-16-24-14-20(2)12-22(4)30(24)18-36-32/h5-18H,1-4H3
InChIKeyUMOCQEKWXVZWHA-UHFFFAOYSA-N
XLogP9.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline with MolForge

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Related Compounds

6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline
CID 171419675
2-dibenzothiophen-4-yl-4-methyl-5-(3-methyltriphenylen-2-yl)pyridine
CID 121463376
3-(7-methyldibenzothiophen-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 162500388
2-(6-isoquinolin-3-yldibenzothiophen-4-yl)quinoline
CID 171419628
8-[5-[6-(4-methylphenyl)naphthalen-2-yl]-2-pyridinyl]-[1]benzothiolo[2,3-b]pyridine
CID 170293421
3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline
CID 166577401
3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline
CID 169039149
5-methyl-2-(7-naphthalen-1-yldibenzothiophen-4-yl)-4-propan-2-ylpyridine
CID 166577945
[4-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]phenyl]-trimethylsilane
CID 169293440
6-(5-methyl-2-pyridinyl)dibenzothiophene-3-carbonitrile
CID 155043464
trimethyl-[6-(3-trimethylgermylnaphtho[1,2-b][1]benzothiol-10-yl)-3-pyridinyl]silane
CID 164832399
trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]dibenzothiophen-4-yl]silane
CID 155608293

Frequently Asked Questions

What is the IUPAC name of 3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline?
The IUPAC name of 3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline (CID 171419630) is 3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline.
What is the SMILES notation for 3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline?
The canonical SMILES for 3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline is Cc1cc(C)c2cnc(-c3cccc4c3sc3c(-c5cc6cc(C)cc(C)c6cn5)cccc34)cc2c1.
What is the InChIKey of 3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline?
The InChIKey is UMOCQEKWXVZWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2S/c1-19-11-21(3)29-17-35-31(15-23(29)13-19)27-9-5-7-25-26-8-6-10-28(34(26)37-33(25)27)32-16-24-14-20(2)12-22(4)30(24)18-36-32/h5-18H,1-4H3.
What are the key properties of 3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline?
3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline has a molecular weight of 494.66 g/mol, XLogP of 9.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline is sourced from PubChem (CID 171419630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).