3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline

C34H21N3S — CID 58068448

IUPAC3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESc1ccc(-c2cccc3c2sc2ccccc23)c(-c2ccc(-c3nnc4c5ccccc5ccn34)cc2)c1
InChIInChI=1S/C34H21N3S/c1-2-10-26-22(8-1)20-21-37-33(35-36-34(26)37)24-18-16-23(17-19-24)25-9-3-4-11-27(25)29-13-7-14-30-28-12-5-6-15-31(28)38-32(29)30/h1-21H
InChIKeyNDOIQEWHXXELFI-UHFFFAOYSA-N
MW503.63 g/mol
LogP9.25
Rot. Bonds3

About 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline

3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068448) has the molecular formula C34H21N3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068448
Molecular FormulaC34H21N3S
Molecular Weight503.63 g/mol
Exact Mass503.15
IUPAC Name3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESc1ccc(-c2cccc3c2sc2ccccc23)c(-c2ccc(-c3nnc4c5ccccc5ccn34)cc2)c1
InChIInChI=1S/C34H21N3S/c1-2-10-26-22(8-1)20-21-37-33(35-36-34(26)37)24-18-16-23(17-19-24)25-9-3-4-11-27(25)29-13-7-14-30-28-12-5-6-15-31(28)38-32(29)30/h1-21H
InChIKeyNDOIQEWHXXELFI-UHFFFAOYSA-N
XLogP9.25
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068448) is 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline is c1ccc(-c2cccc3c2sc2ccccc23)c(-c2ccc(-c3nnc4c5ccccc5ccn34)cc2)c1.
What is the InChIKey of 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is NDOIQEWHXXELFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N3S/c1-2-10-26-22(8-1)20-21-37-33(35-36-34(26)37)24-18-16-23(17-19-24)25-9-3-4-11-27(25)29-13-7-14-30-28-12-5-6-15-31(28)38-32(29)30/h1-21H.
What are the key properties of 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 503.63 g/mol, XLogP of 9.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).