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

C57H40BBrN6O2S2 — CID 162039158

IUPAC3-(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
SMILESBrc1ccc(-c2nnc3c4ccccc4ccn23)cc1.C.OB(O)c1cccc2c1sc1ccccc12.c1ccc2c(c1)ccn1c(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nnc21
InChIInChI=1S/C28H17N3S.C16H10BrN3.C12H9BO2S.CH4/c1-2-7-22-18(6-1)16-17-31-27(29-30-28(22)31)20-14-12-19(13-15-20)21-9-5-10-24-23-8-3-4-11-25(23)32-26(21)24;17-13-7-5-12(6-8-13)15-18-19-16-14-4-2-1-3-11(14)9-10-20(15)16;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;/h1-17H;1-10H;1-7,14-15H;1H4
InChIKeyYXAQLNNFCUDCGQ-UHFFFAOYSA-N
MW995.84 g/mol
LogP14.27
Rot. Bonds4

About 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

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 (PubChem CID 162039158) has the molecular formula C57H40BBrN6O2S2 and a molecular weight of 995.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID162039158
Molecular FormulaC57H40BBrN6O2S2
Molecular Weight995.84 g/mol
Exact Mass994.19
IUPAC Name3-(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
SMILESBrc1ccc(-c2nnc3c4ccccc4ccn23)cc1.C.OB(O)c1cccc2c1sc1ccccc12.c1ccc2c(c1)ccn1c(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nnc21
InChIInChI=1S/C28H17N3S.C16H10BrN3.C12H9BO2S.CH4/c1-2-7-22-18(6-1)16-17-31-27(29-30-28(22)31)20-14-12-19(13-15-20)21-9-5-10-24-23-8-3-4-11-25(23)32-26(21)24;17-13-7-5-12(6-8-13)15-18-19-16-14-4-2-1-3-11(14)9-10-20(15)16;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;/h1-17H;1-10H;1-7,14-15H;1H4
InChIKeyYXAQLNNFCUDCGQ-UHFFFAOYSA-N
XLogP14.27
TPSA100.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.84
LogP ≤ 514.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;deuteride;dibenzothiophen-4-ylboronic acid;4-(4-dibenzothiophen-4-ylphenyl)-3,5-diphenyl-1,2,4-triazole
CID 158499338
3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068625
3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068758
3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068966
3-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58069029
4-[4-(4-bromophenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine;dibenzothiophen-4-ylboronic acid;4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 162223563
3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068867
3-(4-dibenzothiophen-4-ylphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068750
6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068943
3-[4-(2-carbazol-9-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068546
1-bromo-3-chloro-5-phenylbenzene;4-(3-chloro-5-phenylphenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane
CID 162026828
3-bromo-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;dibenzothiophen-4-ylboronic acid;3-dibenzothiophen-4-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 160899446

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc(-c2nnc3c4ccccc4ccn23)cc1.C.OB(O)c1cccc2c1sc1ccccc12.c1ccc2c(c1)ccn1c(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nnc21.
What is the InChIKey of 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?
The InChIKey is YXAQLNNFCUDCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3S.C16H10BrN3.C12H9BO2S.CH4/c1-2-7-22-18(6-1)16-17-31-27(29-30-28(22)31)20-14-12-19(13-15-20)21-9-5-10-24-23-8-3-4-11-25(23)32-26(21)24;17-13-7-5-12(6-8-13)15-18-19-16-14-4-2-1-3-11(14)9-10-20(15)16;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;/h1-17H;1-10H;1-7,14-15H;1H4.
What are the key properties of 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?
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 has a molecular weight of 995.84 g/mol, XLogP of 14.27, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162039158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).