1-(6-phenyldibenzothiophen-3-yl)isoquinoline-6-carbonitrile

C28H16N2S — CID 172523599

IUPAC1-(6-phenyldibenzothiophen-3-yl)isoquinoline-6-carbonitrile
SMILESN#Cc1ccc2c(-c3ccc4c(c3)sc3c(-c5ccccc5)cccc34)nccc2c1
InChIInChI=1S/C28H16N2S/c29-17-18-9-11-22-20(15-18)13-14-30-27(22)21-10-12-24-25-8-4-7-23(19-5-2-1-3-6-19)28(25)31-26(24)16-21/h1-16H
InChIKeyJKAOVVWMLDRSDB-UHFFFAOYSA-N
MW412.52 g/mol
LogP7.81
Rot. Bonds2

About 1-(6-phenyldibenzothiophen-3-yl)isoquinoline-6-carbonitrile

1-(6-phenyldibenzothiophen-3-yl)isoquinoline-6-carbonitrile (PubChem CID 172523599) has the molecular formula C28H16N2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-(6-phenyldibenzothiophen-3-yl)isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name1-(6-phenyldibenzothiophen-3-yl)isoquinoline-6-carbonitrile
PubChem CID172523599
Molecular FormulaC28H16N2S
Molecular Weight412.52 g/mol
Exact Mass412.10
IUPAC Name1-(6-phenyldibenzothiophen-3-yl)isoquinoline-6-carbonitrile
SMILESN#Cc1ccc2c(-c3ccc4c(c3)sc3c(-c5ccccc5)cccc34)nccc2c1
InChIInChI=1S/C28H16N2S/c29-17-18-9-11-22-20(15-18)13-14-30-27(22)21-10-12-24-25-8-4-7-23(19-5-2-1-3-6-19)28(25)31-26(24)16-21/h1-16H
InChIKeyJKAOVVWMLDRSDB-UHFFFAOYSA-N
XLogP7.81
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 155050329
3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile
CID 155377145
3-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-6-triphenylen-2-yldibenzothiophene
CID 134507763
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile
CID 146355503
4-tert-butyl-2-(6-phenyldibenzothiophen-3-yl)pyridine
CID 166574277
2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile
CID 146355505
3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
CID 90393153
3-dibenzothiophen-4-yl-5-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
CID 90393176
3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile
CID 146354722
4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 172500155
9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 138599575
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile
CID 146355494

Frequently Asked Questions

What is the IUPAC name of 1-(6-phenyldibenzothiophen-3-yl)isoquinoline-6-carbonitrile?
The IUPAC name of 1-(6-phenyldibenzothiophen-3-yl)isoquinoline-6-carbonitrile (CID 172523599) is 1-(6-phenyldibenzothiophen-3-yl)isoquinoline-6-carbonitrile.
What is the SMILES notation for 1-(6-phenyldibenzothiophen-3-yl)isoquinoline-6-carbonitrile?
The canonical SMILES for 1-(6-phenyldibenzothiophen-3-yl)isoquinoline-6-carbonitrile is N#Cc1ccc2c(-c3ccc4c(c3)sc3c(-c5ccccc5)cccc34)nccc2c1.
What is the InChIKey of 1-(6-phenyldibenzothiophen-3-yl)isoquinoline-6-carbonitrile?
The InChIKey is JKAOVVWMLDRSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N2S/c29-17-18-9-11-22-20(15-18)13-14-30-27(22)21-10-12-24-25-8-4-7-23(19-5-2-1-3-6-19)28(25)31-26(24)16-21/h1-16H.
What are the key properties of 1-(6-phenyldibenzothiophen-3-yl)isoquinoline-6-carbonitrile?
1-(6-phenyldibenzothiophen-3-yl)isoquinoline-6-carbonitrile has a molecular weight of 412.52 g/mol, XLogP of 7.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-phenyldibenzothiophen-3-yl)isoquinoline-6-carbonitrile is sourced from PubChem (CID 172523599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).