3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline

C33H21NS — CID 166577401

IUPAC3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline
SMILESc1ccc(-c2cccc(-c3ccc4c(c3)sc3c(-c5cc6ccccc6cn5)cccc34)c2)cc1
InChIInChI=1S/C33H21NS/c1-2-8-22(9-3-1)23-12-6-13-24(18-23)26-16-17-28-29-14-7-15-30(33(29)35-32(28)20-26)31-19-25-10-4-5-11-27(25)21-34-31/h1-21H
InChIKeyHOUUSGCFUSYCRJ-UHFFFAOYSA-N
MW463.61 g/mol
LogP9.60
Rot. Bonds3

About 3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline

3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline (PubChem CID 166577401) has the molecular formula C33H21NS and a molecular weight of 463.61 g/mol. Its IUPAC name is 3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline.

Molecular Properties

Compound Name3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline
PubChem CID166577401
Molecular FormulaC33H21NS
Molecular Weight463.61 g/mol
Exact Mass463.14
IUPAC Name3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline
SMILESc1ccc(-c2cccc(-c3ccc4c(c3)sc3c(-c5cc6ccccc6cn5)cccc34)c2)cc1
InChIInChI=1S/C33H21NS/c1-2-8-22(9-3-1)23-12-6-13-24(18-23)26-16-17-28-29-14-7-15-30(33(29)35-32(28)20-26)31-19-25-10-4-5-11-27(25)21-34-31/h1-21H
InChIKeyHOUUSGCFUSYCRJ-UHFFFAOYSA-N
XLogP9.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.61
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine
CID 165107062
2-[4-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377434
2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 147900482
2-[7-(4-fluorophenyl)dibenzothiophen-4-yl]pyridine
CID 166574663
3-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-6-triphenylen-2-yldibenzothiophene
CID 134507763
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-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)pyrimidine
CID 155078247
2-(6-isoquinolin-3-yldibenzothiophen-4-yl)quinoline
CID 171419628
2-dibenzothiophen-4-yl-4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 177119517
4,6-di(dibenzothiophen-4-yl)-2-[4-phenyl-2-(3-phenylphenyl)phenyl]pyrimidine
CID 167349703
2-dibenzothiophen-3-yl-4-[4-(8-phenyldibenzothiophen-4-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850235

Frequently Asked Questions

What is the IUPAC name of 3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline?
The IUPAC name of 3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline (CID 166577401) is 3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline.
What is the SMILES notation for 3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline?
The canonical SMILES for 3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline is c1ccc(-c2cccc(-c3ccc4c(c3)sc3c(-c5cc6ccccc6cn5)cccc34)c2)cc1.
What is the InChIKey of 3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline?
The InChIKey is HOUUSGCFUSYCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21NS/c1-2-8-22(9-3-1)23-12-6-13-24(18-23)26-16-17-28-29-14-7-15-30(33(29)35-32(28)20-26)31-19-25-10-4-5-11-27(25)21-34-31/h1-21H.
What are the key properties of 3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline?
3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline has a molecular weight of 463.61 g/mol, XLogP of 9.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline is sourced from PubChem (CID 166577401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).