3-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;2,4,6-tris(4-bromophenyl)-1,3,5-triazine;2,4,6-tris[4-(3-tert-butyl-5-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine

C108H100BBr3N10O2 — CID 159257091

IUPAC3-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;2,4,6-tris(4-bromophenyl)-1,3,5-triazine;2,4,6-tris[4-(3-tert-butyl-5-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine
SMILESBrc1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)cc1.CC(C)(C)c1cc(-c2ccc(-c3nc(-c4ccc(-c5cc(-c6cccnc6)cc(C(C)(C)C)c5)cc4)nc(-c4ccc(-c5cc(-c6cccnc6)cc(C(C)(C)C)c5)cc4)n3)cc2)cc(-c2cccnc2)c1.CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2cccnc2)c1
InChIInChI=1S/C66H60N6.C21H28BNO2.C21H12Br3N3/c1-64(2,3)58-34-52(31-55(37-58)49-13-10-28-67-40-49)43-16-22-46(23-17-43)61-70-62(47-24-18-44(19-25-47)53-32-56(50-14-11-29-68-41-50)38-59(35-53)65(4,5)6)72-63(71-61)48-26-20-45(21-27-48)54-33-57(51-15-12-30-69-42-51)39-60(36-54)66(7,8)9;1-19(2,3)17-11-16(15-9-8-10-23-14-15)12-18(13-17)22-24-20(4,5)21(6,7)25-22;22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15/h10-42H,1-9H3;8-14H,1-7H3;1-12H
InChIKeyKWAOEQJHADIUDF-UHFFFAOYSA-N
MW1820.58 g/mol
LogP28.46
Rot. Bonds14

About 3-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;2,4,6-tris(4-bromophenyl)-1,3,5-triazine;2,4,6-tris[4-(3-tert-butyl-5-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine

3-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;2,4,6-tris(4-bromophenyl)-1,3,5-triazine;2,4,6-tris[4-(3-tert-butyl-5-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine (PubChem CID 159257091) has the molecular formula C108H100BBr3N10O2 and a molecular weight of 1820.58 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;2,4,6-tris(4-bromophenyl)-1,3,5-triazine;2,4,6-tris[4-(3-tert-butyl-5-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name3-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;2,4,6-tris(4-bromophenyl)-1,3,5-triazine;2,4,6-tris[4-(3-tert-butyl-5-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine
PubChem CID159257091
Molecular FormulaC108H100BBr3N10O2
Molecular Weight1820.58 g/mol
Exact Mass1816.57
IUPAC Name3-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;2,4,6-tris(4-bromophenyl)-1,3,5-triazine;2,4,6-tris[4-(3-tert-butyl-5-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine
SMILESBrc1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)cc1.CC(C)(C)c1cc(-c2ccc(-c3nc(-c4ccc(-c5cc(-c6cccnc6)cc(C(C)(C)C)c5)cc4)nc(-c4ccc(-c5cc(-c6cccnc6)cc(C(C)(C)C)c5)cc4)n3)cc2)cc(-c2cccnc2)c1.CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2cccnc2)c1
InChIInChI=1S/C66H60N6.C21H28BNO2.C21H12Br3N3/c1-64(2,3)58-34-52(31-55(37-58)49-13-10-28-67-40-49)43-16-22-46(23-17-43)61-70-62(47-24-18-44(19-25-47)53-32-56(50-14-11-29-68-41-50)38-59(35-53)65(4,5)6)72-63(71-61)48-26-20-45(21-27-48)54-33-57(51-15-12-30-69-42-51)39-60(36-54)66(7,8)9;1-19(2,3)17-11-16(15-9-8-10-23-14-15)12-18(13-17)22-24-20(4,5)21(6,7)25-22;22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15/h10-42H,1-9H3;8-14H,1-7H3;1-12H
InChIKeyKWAOEQJHADIUDF-UHFFFAOYSA-N
XLogP28.46
TPSA147.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001820.58
LogP ≤ 528.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;2,4,6-tris(4-bromophenyl)-1,3,5-triazine;2,4,6-tris[4-(3-tert-butyl-5-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;2,4,6-tris(4-bromophenyl)-1,3,5-triazine;2,4,6-tris[4-(3-tert-butyl-5-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine?
The IUPAC name of 3-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;2,4,6-tris(4-bromophenyl)-1,3,5-triazine;2,4,6-tris[4-(3-tert-butyl-5-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine (CID 159257091) is 3-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;2,4,6-tris(4-bromophenyl)-1,3,5-triazine;2,4,6-tris[4-(3-tert-butyl-5-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 3-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;2,4,6-tris(4-bromophenyl)-1,3,5-triazine;2,4,6-tris[4-(3-tert-butyl-5-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 3-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;2,4,6-tris(4-bromophenyl)-1,3,5-triazine;2,4,6-tris[4-(3-tert-butyl-5-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine is Brc1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)cc1.CC(C)(C)c1cc(-c2ccc(-c3nc(-c4ccc(-c5cc(-c6cccnc6)cc(C(C)(C)C)c5)cc4)nc(-c4ccc(-c5cc(-c6cccnc6)cc(C(C)(C)C)c5)cc4)n3)cc2)cc(-c2cccnc2)c1.CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2cccnc2)c1.
What is the InChIKey of 3-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;2,4,6-tris(4-bromophenyl)-1,3,5-triazine;2,4,6-tris[4-(3-tert-butyl-5-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine?
The InChIKey is KWAOEQJHADIUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60N6.C21H28BNO2.C21H12Br3N3/c1-64(2,3)58-34-52(31-55(37-58)49-13-10-28-67-40-49)43-16-22-46(23-17-43)61-70-62(47-24-18-44(19-25-47)53-32-56(50-14-11-29-68-41-50)38-59(35-53)65(4,5)6)72-63(71-61)48-26-20-45(21-27-48)54-33-57(51-15-12-30-69-42-51)39-60(36-54)66(7,8)9;1-19(2,3)17-11-16(15-9-8-10-23-14-15)12-18(13-17)22-24-20(4,5)21(6,7)25-22;22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15/h10-42H,1-9H3;8-14H,1-7H3;1-12H.
What are the key properties of 3-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;2,4,6-tris(4-bromophenyl)-1,3,5-triazine;2,4,6-tris[4-(3-tert-butyl-5-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine?
3-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;2,4,6-tris(4-bromophenyl)-1,3,5-triazine;2,4,6-tris[4-(3-tert-butyl-5-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 1820.58 g/mol, XLogP of 28.46, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;2,4,6-tris(4-bromophenyl)-1,3,5-triazine;2,4,6-tris[4-(3-tert-butyl-5-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 159257091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).