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

C90H60BBrN6O2S2 — CID 167643474

IUPAC2-(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
SMILESOB(O)c1ccc(-c2cccc3c2sc2ccccc23)cc1.[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)nc(-c3ccccc3-c3ccccc3)n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(Br)cc3)nc(-c3ccccc3-c3ccccc3)n2)c([2H])c1[2H]
InChIInChI=1S/C45H29N3S.C27H18BrN3.C18H13BO2S/c1-3-12-32(13-4-1)36-16-7-8-18-40(36)45-47-43(34-14-5-2-6-15-34)46-44(48-45)35-28-24-31(25-29-35)30-22-26-33(27-23-30)37-19-11-20-39-38-17-9-10-21-41(38)49-42(37)39;28-22-17-15-21(16-18-22)26-29-25(20-11-5-2-6-12-20)30-27(31-26)24-14-8-7-13-23(24)19-9-3-1-4-10-19;20-19(21)13-10-8-12(9-11-13)14-5-3-6-16-15-4-1-2-7-17(15)22-18(14)16/h1-29H;1-18H;1-11,20-21H/i2D,5D,6D,14D,15D;2D,5D,6D,11D,12D;
InChIKeyPMTJZLXGMLCQKJ-ORLXCTMDSA-N
MW1422.42 g/mol
LogP22.94
Rot. Bonds12

About 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

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 (PubChem CID 167643474) has the molecular formula C90H60BBrN6O2S2 and a molecular weight of 1422.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID167643474
Molecular FormulaC90H60BBrN6O2S2
Molecular Weight1422.42 g/mol
Exact Mass1420.41
IUPAC Name2-(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
SMILESOB(O)c1ccc(-c2cccc3c2sc2ccccc23)cc1.[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)nc(-c3ccccc3-c3ccccc3)n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(Br)cc3)nc(-c3ccccc3-c3ccccc3)n2)c([2H])c1[2H]
InChIInChI=1S/C45H29N3S.C27H18BrN3.C18H13BO2S/c1-3-12-32(13-4-1)36-16-7-8-18-40(36)45-47-43(34-14-5-2-6-15-34)46-44(48-45)35-28-24-31(25-29-35)30-22-26-33(27-23-30)37-19-11-20-39-38-17-9-10-21-41(38)49-42(37)39;28-22-17-15-21(16-18-22)26-29-25(20-11-5-2-6-12-20)30-27(31-26)24-14-8-7-13-23(24)19-9-3-1-4-10-19;20-19(21)13-10-8-12(9-11-13)14-5-3-6-16-15-4-1-2-7-17(15)22-18(14)16/h1-29H;1-18H;1-11,20-21H/i2D,5D,6D,14D,15D;2D,5D,6D,11D,12D;
InChIKeyPMTJZLXGMLCQKJ-ORLXCTMDSA-N
XLogP22.94
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001422.42
LogP ≤ 522.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 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

2-(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 164942712
2-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168769947
2-[4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164942648
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
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
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
1,2,3,4,5,6,7,8-octadeuterio-9-[2-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 167345661
2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6-(2-phenylphenyl)-1,3,5-triazine;2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 159358952
2-dibenzothiophen-4-yl-4-[7-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 168770134
2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine;2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 158294660
2-dibenzofuran-3-yl-4-[3-dibenzothiophen-4-yl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;2-dibenzofuran-3-yl-4-(3-dibenzothiophen-4-yl-2-phenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 158298434
2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 168769681

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OB(O)c1ccc(-c2cccc3c2sc2ccccc23)cc1.[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)nc(-c3ccccc3-c3ccccc3)n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(Br)cc3)nc(-c3ccccc3-c3ccccc3)n2)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is PMTJZLXGMLCQKJ-ORLXCTMDSA-N. The full InChI is InChI=1S/C45H29N3S.C27H18BrN3.C18H13BO2S/c1-3-12-32(13-4-1)36-16-7-8-18-40(36)45-47-43(34-14-5-2-6-15-34)46-44(48-45)35-28-24-31(25-29-35)30-22-26-33(27-23-30)37-19-11-20-39-38-17-9-10-21-41(38)49-42(37)39;28-22-17-15-21(16-18-22)26-29-25(20-11-5-2-6-12-20)30-27(31-26)24-14-8-7-13-23(24)19-9-3-1-4-10-19;20-19(21)13-10-8-12(9-11-13)14-5-3-6-16-15-4-1-2-7-17(15)22-18(14)16/h1-29H;1-18H;1-11,20-21H/i2D,5D,6D,14D,15D;2D,5D,6D,11D,12D;.
What are the key properties of 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?
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 has a molecular weight of 1422.42 g/mol, XLogP of 22.94, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167643474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).