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

C64H45BBrN6O2S2- — CID 158499338

IUPAC4-(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
SMILESBrc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1.OB(O)c1cccc2c1sc1ccccc12.[2H-].c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C32H21N3S.C20H14BrN3.C12H9BO2S.H/c1-3-10-23(11-4-1)31-33-34-32(24-12-5-2-6-13-24)35(31)25-20-18-22(19-21-25)26-15-9-16-28-27-14-7-8-17-29(27)36-30(26)28;21-17-11-13-18(14-12-17)24-19(15-7-3-1-4-8-15)22-23-20(24)16-9-5-2-6-10-16;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;/h1-21H;1-14H;1-7,14-15H;/q;;;-1/i;;;1+1
InChIKeyHJRUNWQJHCNKFD-SGNQUONSSA-N
MW1085.96 g/mol
LogP15.85
Rot. Bonds8

About 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

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 (PubChem CID 158499338) has the molecular formula C64H45BBrN6O2S2- and a molecular weight of 1085.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID158499338
Molecular FormulaC64H45BBrN6O2S2-
Molecular Weight1085.96 g/mol
Exact Mass1084.24
IUPAC Name4-(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
SMILESBrc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1.OB(O)c1cccc2c1sc1ccccc12.[2H-].c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C32H21N3S.C20H14BrN3.C12H9BO2S.H/c1-3-10-23(11-4-1)31-33-34-32(24-12-5-2-6-13-24)35(31)25-20-18-22(19-21-25)26-15-9-16-28-27-14-7-8-17-29(27)36-30(26)28;21-17-11-13-18(14-12-17)24-19(15-7-3-1-4-8-15)22-23-20(24)16-9-5-2-6-10-16;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;/h1-21H;1-14H;1-7,14-15H;/q;;;-1/i;;;1+1
InChIKeyHJRUNWQJHCNKFD-SGNQUONSSA-N
XLogP15.85
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.96
LogP ≤ 515.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole
CID 58518733
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
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-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole
CID 58518696
4-(4-bromophenyl)dibenzothiophene;deuterium monohydride;9-(4-dibenzothiophen-4-ylphenyl)-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 158892473
1-bromo-3-chloro-5-phenylbenzene;4-(3-chloro-5-phenylphenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane
CID 162026828
5-(4-dibenzothiophen-4-ylphenyl)-11-(2-phenylphenyl)indolo[3,2-b]carbazole
CID 126580053
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
2-(4-bromophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazine;(4-dibenzothiophen-4-ylphenyl)boronic acid;2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 167643474
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
5-(4-dibenzothiophen-4-ylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)indolo[3,2-b]carbazole
CID 130417437

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1.OB(O)c1cccc2c1sc1ccccc12.[2H-].c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is HJRUNWQJHCNKFD-SGNQUONSSA-N. The full InChI is InChI=1S/C32H21N3S.C20H14BrN3.C12H9BO2S.H/c1-3-10-23(11-4-1)31-33-34-32(24-12-5-2-6-13-24)35(31)25-20-18-22(19-21-25)26-15-9-16-28-27-14-7-8-17-29(27)36-30(26)28;21-17-11-13-18(14-12-17)24-19(15-7-3-1-4-8-15)22-23-20(24)16-9-5-2-6-10-16;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;/h1-21H;1-14H;1-7,14-15H;/q;;;-1/i;;;1+1.
What are the key properties of 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?
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 has a molecular weight of 1085.96 g/mol, XLogP of 15.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158499338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).