2-(3-bromo-5-chlorophenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-chloro-5-(3,5-ditert-butylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;(3,5-ditert-butylphenyl)boronic acid

C94H86BBrCl2N6O2 — CID 158344662

IUPAC2-(3-bromo-5-chlorophenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-chloro-5-(3,5-ditert-butylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;(3,5-ditert-butylphenyl)boronic acid
SMILESCC(C)(C)c1cc(-c2cc(Cl)cc(-c3nc(-c4ccccc4-c4ccccc4)nc(-c4ccccc4-c4ccccc4)n3)c2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(B(O)O)cc(C(C)(C)C)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3-c3ccccc3)nc(-c3ccccc3-c3ccccc3)n2)c1
InChIInChI=1S/C47H42ClN3.C33H21BrClN3.C14H23BO2/c1-46(2,3)36-26-34(27-37(30-36)47(4,5)6)33-25-35(29-38(48)28-33)43-49-44(41-23-15-13-21-39(41)31-17-9-7-10-18-31)51-45(50-43)42-24-16-14-22-40(42)32-19-11-8-12-20-32;34-25-19-24(20-26(35)21-25)31-36-32(29-17-9-7-15-27(29)22-11-3-1-4-12-22)38-33(37-31)30-18-10-8-16-28(30)23-13-5-2-6-14-23;1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)15(16)17/h7-30H,1-6H3;1-21H;7-9,16-17H,1-6H3
InChIKeyGROVEBVMPSINHK-UHFFFAOYSA-N
MW1493.38 g/mol
LogP24.71
Rot. Bonds12

About 2-(3-bromo-5-chlorophenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-chloro-5-(3,5-ditert-butylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;(3,5-ditert-butylphenyl)boronic acid

2-(3-bromo-5-chlorophenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-chloro-5-(3,5-ditert-butylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;(3,5-ditert-butylphenyl)boronic acid (PubChem CID 158344662) has the molecular formula C94H86BBrCl2N6O2 and a molecular weight of 1493.38 g/mol. Its IUPAC name is 2-(3-bromo-5-chlorophenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-chloro-5-(3,5-ditert-butylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;(3,5-ditert-butylphenyl)boronic acid.

Molecular Properties

Compound Name2-(3-bromo-5-chlorophenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-chloro-5-(3,5-ditert-butylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;(3,5-ditert-butylphenyl)boronic acid
PubChem CID158344662
Molecular FormulaC94H86BBrCl2N6O2
Molecular Weight1493.38 g/mol
Exact Mass1490.55
IUPAC Name2-(3-bromo-5-chlorophenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-chloro-5-(3,5-ditert-butylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;(3,5-ditert-butylphenyl)boronic acid
SMILESCC(C)(C)c1cc(-c2cc(Cl)cc(-c3nc(-c4ccccc4-c4ccccc4)nc(-c4ccccc4-c4ccccc4)n3)c2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(B(O)O)cc(C(C)(C)C)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3-c3ccccc3)nc(-c3ccccc3-c3ccccc3)n2)c1
InChIInChI=1S/C47H42ClN3.C33H21BrClN3.C14H23BO2/c1-46(2,3)36-26-34(27-37(30-36)47(4,5)6)33-25-35(29-38(48)28-33)43-49-44(41-23-15-13-21-39(41)31-17-9-7-10-18-31)51-45(50-43)42-24-16-14-22-40(42)32-19-11-8-12-20-32;34-25-19-24(20-26(35)21-25)31-36-32(29-17-9-7-15-27(29)22-11-3-1-4-12-22)38-33(37-31)30-18-10-8-16-28(30)23-13-5-2-6-14-23;1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)15(16)17/h7-30H,1-6H3;1-21H;7-9,16-17H,1-6H3
InChIKeyGROVEBVMPSINHK-UHFFFAOYSA-N
XLogP24.71
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001493.38
LogP ≤ 524.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-5-chlorophenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-chloro-5-(3,5-ditert-butylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;(3,5-ditert-butylphenyl)boronic acid 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

4,6-Bis(5-chlorobiphenyl-3-yl)-2-(3,5-dibromophenyl)-1,3,5-triazine
CID 58526512
CID 88915615
CID 88915615
2-(3-Bromo-5-chlorophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 124136988
2-(3-Bromo-5-chlorophenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 137414530
2-([1,1'-Biphenyl]-4-yl)-4-(3-bromo-5-chlorophenyl)-6-phenyl-1,3,5-triazine
CID 137414552
2-[3-(3-Bromophenyl)-5-chlorophenyl]-4,6-diphenyl-1,3,5-triazine
CID 141510394
2-(3-Bromo-5-chlorophenyl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 146789026
2-[2-(3-Bromo-5-chlorophenyl)-4-(4-methylphenyl)phenyl]-4-phenyl-1,3,5-triazine
CID 153322761
2-(3-Bromo-5-chlorophenyl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 153322762
2-(3-Bromophenyl)-4,6-bis(3-chlorophenyl)-1,3,5-triazine;2-(3-bromophenyl)-4,6-dichloro-1,3,5-triazine;(3-chlorophenyl)boronic acid
CID 157091548
2-(3-Bromophenyl)-4,6-diphenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[3-(4-phenyl-9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]-1,3,5-triazine;(4'-phenyl-9,9'-spirobi[fluorene]-4-yl)boronic acid;iodide
CID 157248623
(3-Bromo-5-chlorophenyl)boronic acid;2-(3-bromo-5-chlorophenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3-chloro-5-naphthalen-1-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;naphthalen-1-ylboronic acid
CID 157251814

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chlorophenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-chloro-5-(3,5-ditert-butylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;(3,5-ditert-butylphenyl)boronic acid?
The IUPAC name of 2-(3-bromo-5-chlorophenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-chloro-5-(3,5-ditert-butylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;(3,5-ditert-butylphenyl)boronic acid (CID 158344662) is 2-(3-bromo-5-chlorophenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-chloro-5-(3,5-ditert-butylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;(3,5-ditert-butylphenyl)boronic acid.
What is the SMILES notation for 2-(3-bromo-5-chlorophenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-chloro-5-(3,5-ditert-butylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;(3,5-ditert-butylphenyl)boronic acid?
The canonical SMILES for 2-(3-bromo-5-chlorophenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-chloro-5-(3,5-ditert-butylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;(3,5-ditert-butylphenyl)boronic acid is CC(C)(C)c1cc(-c2cc(Cl)cc(-c3nc(-c4ccccc4-c4ccccc4)nc(-c4ccccc4-c4ccccc4)n3)c2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(B(O)O)cc(C(C)(C)C)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3-c3ccccc3)nc(-c3ccccc3-c3ccccc3)n2)c1.
What is the InChIKey of 2-(3-bromo-5-chlorophenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-chloro-5-(3,5-ditert-butylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;(3,5-ditert-butylphenyl)boronic acid?
The InChIKey is GROVEBVMPSINHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42ClN3.C33H21BrClN3.C14H23BO2/c1-46(2,3)36-26-34(27-37(30-36)47(4,5)6)33-25-35(29-38(48)28-33)43-49-44(41-23-15-13-21-39(41)31-17-9-7-10-18-31)51-45(50-43)42-24-16-14-22-40(42)32-19-11-8-12-20-32;34-25-19-24(20-26(35)21-25)31-36-32(29-17-9-7-15-27(29)22-11-3-1-4-12-22)38-33(37-31)30-18-10-8-16-28(30)23-13-5-2-6-14-23;1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)15(16)17/h7-30H,1-6H3;1-21H;7-9,16-17H,1-6H3.
What are the key properties of 2-(3-bromo-5-chlorophenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-chloro-5-(3,5-ditert-butylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;(3,5-ditert-butylphenyl)boronic acid?
2-(3-bromo-5-chlorophenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-chloro-5-(3,5-ditert-butylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;(3,5-ditert-butylphenyl)boronic acid has a molecular weight of 1493.38 g/mol, XLogP of 24.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chlorophenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-chloro-5-(3,5-ditert-butylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;(3,5-ditert-butylphenyl)boronic acid is sourced from PubChem (CID 158344662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).