2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-5-chlorophenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C96H104BBrCl2N6O2 — CID 158060723

IUPAC2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-5-chlorophenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)c1cc(-c2cc(Cl)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C45H46ClN3.C30H45BO2.C21H13BrClN3/c1-43(2,3)36-22-31(20-32(23-36)34-24-37(44(4,5)6)28-38(25-34)45(7,8)9)33-21-35(27-39(46)26-33)42-48-40(29-16-12-10-13-17-29)47-41(49-42)30-18-14-11-15-19-30;1-26(2,3)22-14-20(15-23(18-22)27(4,5)6)21-16-24(28(7,8)9)19-25(17-21)31-32-29(10,11)30(12,13)33-31;22-17-11-16(12-18(23)13-17)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15/h10-28H,1-9H3;14-19H,1-13H3;1-13H
InChIKeyFKPJHANEKTXCFP-UHFFFAOYSA-N
MW1535.55 g/mol
LogP26.59
Rot. Bonds10

About 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-5-chlorophenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-5-chlorophenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158060723) has the molecular formula C96H104BBrCl2N6O2 and a molecular weight of 1535.55 g/mol. Its IUPAC name is 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-5-chlorophenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-5-chlorophenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID158060723
Molecular FormulaC96H104BBrCl2N6O2
Molecular Weight1535.55 g/mol
Exact Mass1532.69
IUPAC Name2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-5-chlorophenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)c1cc(-c2cc(Cl)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C45H46ClN3.C30H45BO2.C21H13BrClN3/c1-43(2,3)36-22-31(20-32(23-36)34-24-37(44(4,5)6)28-38(25-34)45(7,8)9)33-21-35(27-39(46)26-33)42-48-40(29-16-12-10-13-17-29)47-41(49-42)30-18-14-11-15-19-30;1-26(2,3)22-14-20(15-23(18-22)27(4,5)6)21-16-24(28(7,8)9)19-25(17-21)31-32-29(10,11)30(12,13)33-31;22-17-11-16(12-18(23)13-17)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15/h10-28H,1-9H3;14-19H,1-13H3;1-13H
InChIKeyFKPJHANEKTXCFP-UHFFFAOYSA-N
XLogP26.59
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001535.55
LogP ≤ 526.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-5-chlorophenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-(3-Chloro-4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-(2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159408074
2-(3-Chloro-4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[2-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161997332
CID 88915615
CID 88915615
2-(3-Bromo-5-chlorophenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 137414530
2-(3-Chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 157082064
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
(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
2-[3-[3-(2-Bromophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;1,2-dibromobenzene;2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 157335137
2,4-Bis(4-phenylphenyl)-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine;1-bromo-3-iodobenzene;2-[4-[4-(3-bromophenyl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 157346345
2-[3-[4-(1-Adamantyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(1-adamantyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine
CID 157363674
(3-Bromophenyl)boronic acid;2-(3-bromophenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 157366748
2,4-Bis(4-chlorophenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[4-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3,5-triazine;4,4,5,5-tetramethyl-2-[3-(1,2,2-triphenylethenyl)phenyl]-1,3,2-dioxaborolane
CID 157387070

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-5-chlorophenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-5-chlorophenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158060723) is 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-5-chlorophenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-5-chlorophenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-5-chlorophenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)c1cc(-c2cc(Cl)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-5-chlorophenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is FKPJHANEKTXCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46ClN3.C30H45BO2.C21H13BrClN3/c1-43(2,3)36-22-31(20-32(23-36)34-24-37(44(4,5)6)28-38(25-34)45(7,8)9)33-21-35(27-39(46)26-33)42-48-40(29-16-12-10-13-17-29)47-41(49-42)30-18-14-11-15-19-30;1-26(2,3)22-14-20(15-23(18-22)27(4,5)6)21-16-24(28(7,8)9)19-25(17-21)31-32-29(10,11)30(12,13)33-31;22-17-11-16(12-18(23)13-17)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15/h10-28H,1-9H3;14-19H,1-13H3;1-13H.
What are the key properties of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-5-chlorophenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-5-chlorophenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1535.55 g/mol, XLogP of 26.59, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-5-chlorophenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158060723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).