3-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline

C40H25N3O — CID 58068928

IUPAC3-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESc1ccc(-c2ccccc2-c2cn3c(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)nnc3c3ccccc23)cc1
InChIInChI=1S/C40H25N3O/c1-2-11-26(12-3-1)29-13-4-5-14-31(29)36-25-43-39(41-42-40(43)35-17-7-6-15-32(35)36)28-23-21-27(22-24-28)30-18-10-19-34-33-16-8-9-20-37(33)44-38(30)34/h1-25H
InChIKeyUQQSLIKFUXEDQJ-UHFFFAOYSA-N
MW563.66 g/mol
LogP10.45
Rot. Bonds4

About 3-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline

3-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068928) has the molecular formula C40H25N3O and a molecular weight of 563.66 g/mol. Its IUPAC name is 3-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068928
Molecular FormulaC40H25N3O
Molecular Weight563.66 g/mol
Exact Mass563.20
IUPAC Name3-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESc1ccc(-c2ccccc2-c2cn3c(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)nnc3c3ccccc23)cc1
InChIInChI=1S/C40H25N3O/c1-2-11-26(12-3-1)29-13-4-5-14-31(29)36-25-43-39(41-42-40(43)35-17-7-6-15-32(35)36)28-23-21-27(22-24-28)30-18-10-19-34-33-16-8-9-20-37(33)44-38(30)34/h1-25H
InChIKeyUQQSLIKFUXEDQJ-UHFFFAOYSA-N
XLogP10.45
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline with MolForge

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Related Compounds

3-(4-dibenzofuran-4-ylphenyl)-6-[5-[2-[3-(4-dibenzofuran-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinolin-9-yl]phenyl]naphthalen-2-yl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 123748371
3-(4-dibenzofuran-4-ylphenyl)-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole
CID 58518663
3-(4-dibenzofuran-4-ylphenyl)-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068443
2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole
CID 70332148
3-(4-dibenzofuran-4-ylphenyl)-5-naphthalen-1-yl-4-phenyl-1,2,4-triazole
CID 58518643
2,4-di(dibenzofuran-4-yl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 163620133
2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 164942555
2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 164942421
4-(3-dibenzofuran-4-yl-5-phenylphenyl)dibenzofuran
CID 122451689
4-[3-(4-methylphenyl)-5-phenylphenyl]dibenzofuran
CID 70812680
3-(2-dibenzofuran-4-ylphenyl)-2-methylphenanthro[9,10-b]pyrazine;3-(2-dibenzofuran-4-ylphenyl)-2-phenylphenanthro[9,10-b]pyrazine;3-(4-dibenzofuran-4-ylphenyl)-2-phenylphenanthro[9,10-b]pyrazine
CID 160606052
2-(4-dibenzofuran-4-ylphenyl)-5-(3-phenylphenyl)-1,3,4-oxadiazole
CID 70332203

Frequently Asked Questions

What is the IUPAC name of 3-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068928) is 3-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline is c1ccc(-c2ccccc2-c2cn3c(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)nnc3c3ccccc23)cc1.
What is the InChIKey of 3-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is UQQSLIKFUXEDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3O/c1-2-11-26(12-3-1)29-13-4-5-14-31(29)36-25-43-39(41-42-40(43)35-17-7-6-15-32(35)36)28-23-21-27(22-24-28)30-18-10-19-34-33-16-8-9-20-37(33)44-38(30)34/h1-25H.
What are the key properties of 3-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
3-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 563.66 g/mol, XLogP of 10.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).