2,4,6-tris[5-(4-tert-butylphenyl)-2-pyridinyl]-1,3,5-triazine

C48H48N6 — CID 58250694

IUPAC2,4,6-tris[5-(4-tert-butylphenyl)-2-pyridinyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cn4)nc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cn4)n3)nc2)cc1
InChIInChI=1S/C48H48N6/c1-46(2,3)37-19-10-31(11-20-37)34-16-25-40(49-28-34)43-52-44(41-26-17-35(29-50-41)32-12-21-38(22-13-32)47(4,5)6)54-45(53-43)42-27-18-36(30-51-42)33-14-23-39(24-15-33)48(7,8)9/h10-30H,1-9H3
InChIKeyLWWDDVYLTVHBGT-UHFFFAOYSA-N
MW708.95 g/mol
LogP11.95
Rot. Bonds6

About 2,4,6-tris[5-(4-tert-butylphenyl)-2-pyridinyl]-1,3,5-triazine

2,4,6-tris[5-(4-tert-butylphenyl)-2-pyridinyl]-1,3,5-triazine (PubChem CID 58250694) has the molecular formula C48H48N6 and a molecular weight of 708.95 g/mol. Its IUPAC name is 2,4,6-tris[5-(4-tert-butylphenyl)-2-pyridinyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[5-(4-tert-butylphenyl)-2-pyridinyl]-1,3,5-triazine
PubChem CID58250694
Molecular FormulaC48H48N6
Molecular Weight708.95 g/mol
Exact Mass708.39
IUPAC Name2,4,6-tris[5-(4-tert-butylphenyl)-2-pyridinyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cn4)nc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cn4)n3)nc2)cc1
InChIInChI=1S/C48H48N6/c1-46(2,3)37-19-10-31(11-20-37)34-16-25-40(49-28-34)43-52-44(41-26-17-35(29-50-41)32-12-21-38(22-13-32)47(4,5)6)54-45(53-43)42-27-18-36(30-51-42)33-14-23-39(24-15-33)48(7,8)9/h10-30H,1-9H3
InChIKeyLWWDDVYLTVHBGT-UHFFFAOYSA-N
XLogP11.95
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.95
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[5-(4-tert-butylphenyl)-2-pyridinyl]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[5-(4-tert-butylphenyl)-2-pyridinyl]-1,3,5-triazine (CID 58250694) is 2,4,6-tris[5-(4-tert-butylphenyl)-2-pyridinyl]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[5-(4-tert-butylphenyl)-2-pyridinyl]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[5-(4-tert-butylphenyl)-2-pyridinyl]-1,3,5-triazine is CC(C)(C)c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cn4)nc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cn4)n3)nc2)cc1.
What is the InChIKey of 2,4,6-tris[5-(4-tert-butylphenyl)-2-pyridinyl]-1,3,5-triazine?
The InChIKey is LWWDDVYLTVHBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N6/c1-46(2,3)37-19-10-31(11-20-37)34-16-25-40(49-28-34)43-52-44(41-26-17-35(29-50-41)32-12-21-38(22-13-32)47(4,5)6)54-45(53-43)42-27-18-36(30-51-42)33-14-23-39(24-15-33)48(7,8)9/h10-30H,1-9H3.
What are the key properties of 2,4,6-tris[5-(4-tert-butylphenyl)-2-pyridinyl]-1,3,5-triazine?
2,4,6-tris[5-(4-tert-butylphenyl)-2-pyridinyl]-1,3,5-triazine has a molecular weight of 708.95 g/mol, XLogP of 11.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[5-(4-tert-butylphenyl)-2-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 58250694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).