3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline

C35H26N2S — CID 169039149

IUPAC3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline
SMILESCc1cc(-c2cccc(-c3cccc4c3sc3c(-c5cc6ccccc6cn5)ccc(C)c34)c2)cc(C)n1
InChIInChI=1S/C35H26N2S/c1-21-14-15-30(32-19-25-8-4-5-9-27(25)20-36-32)35-33(21)31-13-7-12-29(34(31)38-35)26-11-6-10-24(18-26)28-16-22(2)37-23(3)17-28/h4-20H,1-3H3
InChIKeyRZKCYMSZEKMFQJ-UHFFFAOYSA-N
MW506.67 g/mol
LogP9.92
Rot. Bonds3

About 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline

3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline (PubChem CID 169039149) has the molecular formula C35H26N2S and a molecular weight of 506.67 g/mol. Its IUPAC name is 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline.

Molecular Properties

Compound Name3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline
PubChem CID169039149
Molecular FormulaC35H26N2S
Molecular Weight506.67 g/mol
Exact Mass506.18
IUPAC Name3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline
SMILESCc1cc(-c2cccc(-c3cccc4c3sc3c(-c5cc6ccccc6cn5)ccc(C)c34)c2)cc(C)n1
InChIInChI=1S/C35H26N2S/c1-21-14-15-30(32-19-25-8-4-5-9-27(25)20-36-32)35-33(21)31-13-7-12-29(34(31)38-35)26-11-6-10-24(18-26)28-16-22(2)37-23(3)17-28/h4-20H,1-3H3
InChIKeyRZKCYMSZEKMFQJ-UHFFFAOYSA-N
XLogP9.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline
CID 166577401
2-(6,9-diphenyldibenzothiophen-4-yl)-4-methylpyridine
CID 166577291
2-(6-isoquinolin-3-yldibenzothiophen-4-yl)quinoline
CID 171419628
6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole
CID 139312538
3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline
CID 171419630
2-[3-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369498
6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline
CID 171419675
3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyl-3H-dibenzofuran-3-id-4-yl]isoquinoline;iridium;[6-(3-methoxybenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane
CID 169039248
2,4-diphenyl-6-[3-phenyl-5-[6-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650920
5-methyl-2-(7-naphthalen-1-yldibenzothiophen-4-yl)-4-propan-2-ylpyridine
CID 166577945
3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063173
4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine
CID 166573430

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline?
The IUPAC name of 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline (CID 169039149) is 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline.
What is the SMILES notation for 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline?
The canonical SMILES for 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline is Cc1cc(-c2cccc(-c3cccc4c3sc3c(-c5cc6ccccc6cn5)ccc(C)c34)c2)cc(C)n1.
What is the InChIKey of 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline?
The InChIKey is RZKCYMSZEKMFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N2S/c1-21-14-15-30(32-19-25-8-4-5-9-27(25)20-36-32)35-33(21)31-13-7-12-29(34(31)38-35)26-11-6-10-24(18-26)28-16-22(2)37-23(3)17-28/h4-20H,1-3H3.
What are the key properties of 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline?
3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline has a molecular weight of 506.67 g/mol, XLogP of 9.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline is sourced from PubChem (CID 169039149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).