3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline

C33H19NS2 — CID 129134389

IUPAC3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
SMILESc1cc(-c2ccc3c(cnc4sc5ccccc5c43)c2)cc(-c2ccc3c(c2)sc2ccccc23)c1
InChIInChI=1S/C33H19NS2/c1-3-10-29-26(8-1)27-15-13-23(18-31(27)35-29)21-7-5-6-20(16-21)22-12-14-25-24(17-22)19-34-33-32(25)28-9-2-4-11-30(28)36-33/h1-19H
InChIKeyHECVHKBXWNNIDK-UHFFFAOYSA-N
MW493.66 g/mol
LogP10.30
Rot. Bonds2

About 3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline

3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline (PubChem CID 129134389) has the molecular formula C33H19NS2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline.

Molecular Properties

Compound Name3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
PubChem CID129134389
Molecular FormulaC33H19NS2
Molecular Weight493.66 g/mol
Exact Mass493.10
IUPAC Name3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
SMILESc1cc(-c2ccc3c(cnc4sc5ccccc5c43)c2)cc(-c2ccc3c(c2)sc2ccccc23)c1
InChIInChI=1S/C33H19NS2/c1-3-10-29-26(8-1)27-15-13-23(18-31(27)35-29)21-7-5-6-20(16-21)22-12-14-25-24(17-22)19-34-33-32(25)28-9-2-4-11-30(28)36-33/h1-19H
InChIKeyHECVHKBXWNNIDK-UHFFFAOYSA-N
XLogP10.30
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-([1]benzothiolo[2,3-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline
CID 129134354
3-(3-iodophenyl)dibenzothiophene
CID 156570976
2-dibenzothiophen-3-yl-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 138654698
2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 138613779
3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine
CID 59413763
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 168745295
2-dibenzothiophen-3-yl-4-(3-naphthalen-2-ylphenyl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 168845041
2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 138613719
4,6-di(dibenzothiophen-3-yl)-2-[3-(4-phenylphenyl)phenyl]pyrimidine
CID 138613712
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527
2-dibenzothiophen-3-yl-4-(7-naphthalen-2-ylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 176587942

Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline?
The IUPAC name of 3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline (CID 129134389) is 3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline.
What is the SMILES notation for 3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline?
The canonical SMILES for 3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline is c1cc(-c2ccc3c(cnc4sc5ccccc5c43)c2)cc(-c2ccc3c(c2)sc2ccccc23)c1.
What is the InChIKey of 3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline?
The InChIKey is HECVHKBXWNNIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19NS2/c1-3-10-29-26(8-1)27-15-13-23(18-31(27)35-29)21-7-5-6-20(16-21)22-12-14-25-24(17-22)19-34-33-32(25)28-9-2-4-11-30(28)36-33/h1-19H.
What are the key properties of 3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline?
3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline has a molecular weight of 493.66 g/mol, XLogP of 10.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline is sourced from PubChem (CID 129134389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).