3-[4-(2,6,8-trimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline

C31H23N3O — CID 58068665

IUPAC3-[4-(2,6,8-trimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1cc(C)c2oc3c(-c4ccc(-c5nnc6c7ccccc7ccn56)cc4)cc(C)cc3c2c1
InChIInChI=1S/C31H23N3O/c1-18-14-20(3)28-26(16-18)27-17-19(2)15-25(29(27)35-28)22-8-10-23(11-9-22)30-32-33-31-24-7-5-4-6-21(24)12-13-34(30)31/h4-17H,1-3H3
InChIKeyCEORUYNFNMVNFZ-UHFFFAOYSA-N
MW453.55 g/mol
LogP8.04
Rot. Bonds2

About 3-[4-(2,6,8-trimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline

3-[4-(2,6,8-trimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068665) has the molecular formula C31H23N3O and a molecular weight of 453.55 g/mol. Its IUPAC name is 3-[4-(2,6,8-trimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-[4-(2,6,8-trimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068665
Molecular FormulaC31H23N3O
Molecular Weight453.55 g/mol
Exact Mass453.18
IUPAC Name3-[4-(2,6,8-trimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1cc(C)c2oc3c(-c4ccc(-c5nnc6c7ccccc7ccn56)cc4)cc(C)cc3c2c1
InChIInChI=1S/C31H23N3O/c1-18-14-20(3)28-26(16-18)27-17-19(2)15-25(29(27)35-28)22-8-10-23(11-9-22)30-32-33-31-24-7-5-4-6-21(24)12-13-34(30)31/h4-17H,1-3H3
InChIKeyCEORUYNFNMVNFZ-UHFFFAOYSA-N
XLogP8.04
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(2,6,8-trimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline with MolForge

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Related Compounds

3-[4-(2,8-dibutyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline;3-[4-(2,8-diethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline;3-[4-[2,8-di(propan-2-yl)dibenzofuran-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline;3-[4-(2,8-dipropyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline;3-[4-(2,6,8-trimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 157129360
3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068966
3-[4-(2-carbazol-9-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068546
3-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068529
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-(2,8-dimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068788
3-[2-(2-iodophenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068952
4-methyl-2,6,8-triphenyldibenzofuran
CID 71273276
2-[4-(2-methyldibenzofuran-4-yl)phenyl]-4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176757249
3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]isoquinoline;dibenzothiophen-4-ylboronic acid;3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline;methane
CID 162039158
3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068867
4-(4-iodophenyl)-2-methyldibenzofuran
CID 161298948

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6,8-trimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-[4-(2,6,8-trimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068665) is 3-[4-(2,6,8-trimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-[4-(2,6,8-trimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-[4-(2,6,8-trimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline is Cc1cc(C)c2oc3c(-c4ccc(-c5nnc6c7ccccc7ccn56)cc4)cc(C)cc3c2c1.
What is the InChIKey of 3-[4-(2,6,8-trimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is CEORUYNFNMVNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O/c1-18-14-20(3)28-26(16-18)27-17-19(2)15-25(29(27)35-28)22-8-10-23(11-9-22)30-32-33-31-24-7-5-4-6-21(24)12-13-34(30)31/h4-17H,1-3H3.
What are the key properties of 3-[4-(2,6,8-trimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
3-[4-(2,6,8-trimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 453.55 g/mol, XLogP of 8.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6,8-trimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).