2,4,6-tris[3,5-bis(6-methyl-2-pyridinyl)phenyl]-1,3,5-triazine

C57H45N9 — CID 129265668

IUPAC2,4,6-tris[3,5-bis(6-methyl-2-pyridinyl)phenyl]-1,3,5-triazine
SMILESCc1cccc(-c2cc(-c3cccc(C)n3)cc(-c3nc(-c4cc(-c5cccc(C)n5)cc(-c5cccc(C)n5)c4)nc(-c4cc(-c5cccc(C)n5)cc(-c5cccc(C)n5)c4)n3)c2)n1
InChIInChI=1S/C57H45N9/c1-34-13-7-19-49(58-34)40-25-41(50-20-8-14-35(2)59-50)29-46(28-40)55-64-56(47-30-42(51-21-9-15-36(3)60-51)26-43(31-47)52-22-10-16-37(4)61-52)66-57(65-55)48-32-44(53-23-11-17-38(5)62-53)27-45(33-48)54-24-12-18-39(6)63-54/h7-33H,1-6H3
InChIKeyAJFMXJVKRVCTML-UHFFFAOYSA-N
MW856.05 g/mol
LogP13.10
Rot. Bonds9

About 2,4,6-tris[3,5-bis(6-methyl-2-pyridinyl)phenyl]-1,3,5-triazine

2,4,6-tris[3,5-bis(6-methyl-2-pyridinyl)phenyl]-1,3,5-triazine (PubChem CID 129265668) has the molecular formula C57H45N9 and a molecular weight of 856.05 g/mol. Its IUPAC name is 2,4,6-tris[3,5-bis(6-methyl-2-pyridinyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[3,5-bis(6-methyl-2-pyridinyl)phenyl]-1,3,5-triazine
PubChem CID129265668
Molecular FormulaC57H45N9
Molecular Weight856.05 g/mol
Exact Mass855.38
IUPAC Name2,4,6-tris[3,5-bis(6-methyl-2-pyridinyl)phenyl]-1,3,5-triazine
SMILESCc1cccc(-c2cc(-c3cccc(C)n3)cc(-c3nc(-c4cc(-c5cccc(C)n5)cc(-c5cccc(C)n5)c4)nc(-c4cc(-c5cccc(C)n5)cc(-c5cccc(C)n5)c4)n3)c2)n1
InChIInChI=1S/C57H45N9/c1-34-13-7-19-49(58-34)40-25-41(50-20-8-14-35(2)59-50)29-46(28-40)55-64-56(47-30-42(51-21-9-15-36(3)60-51)26-43(31-47)52-22-10-16-37(4)61-52)66-57(65-55)48-32-44(53-23-11-17-38(5)62-53)27-45(33-48)54-24-12-18-39(6)63-54/h7-33H,1-6H3
InChIKeyAJFMXJVKRVCTML-UHFFFAOYSA-N
XLogP13.10
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.05
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[3,5-bis(6-methyl-2-pyridinyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[3,5-bis(6-methyl-2-pyridinyl)phenyl]-1,3,5-triazine (CID 129265668) is 2,4,6-tris[3,5-bis(6-methyl-2-pyridinyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[3,5-bis(6-methyl-2-pyridinyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[3,5-bis(6-methyl-2-pyridinyl)phenyl]-1,3,5-triazine is Cc1cccc(-c2cc(-c3cccc(C)n3)cc(-c3nc(-c4cc(-c5cccc(C)n5)cc(-c5cccc(C)n5)c4)nc(-c4cc(-c5cccc(C)n5)cc(-c5cccc(C)n5)c4)n3)c2)n1.
What is the InChIKey of 2,4,6-tris[3,5-bis(6-methyl-2-pyridinyl)phenyl]-1,3,5-triazine?
The InChIKey is AJFMXJVKRVCTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H45N9/c1-34-13-7-19-49(58-34)40-25-41(50-20-8-14-35(2)59-50)29-46(28-40)55-64-56(47-30-42(51-21-9-15-36(3)60-51)26-43(31-47)52-22-10-16-37(4)61-52)66-57(65-55)48-32-44(53-23-11-17-38(5)62-53)27-45(33-48)54-24-12-18-39(6)63-54/h7-33H,1-6H3.
What are the key properties of 2,4,6-tris[3,5-bis(6-methyl-2-pyridinyl)phenyl]-1,3,5-triazine?
2,4,6-tris[3,5-bis(6-methyl-2-pyridinyl)phenyl]-1,3,5-triazine has a molecular weight of 856.05 g/mol, XLogP of 13.10, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[3,5-bis(6-methyl-2-pyridinyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 129265668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).