2,4-bis(4,5-dimethyl-2-pyridinyl)-6-(4-hexylphenyl)-1,3,5-triazine

C₂₉H₃₃N₅ — CID 118119401

About 2,4-bis(4,5-dimethyl-2-pyridinyl)-6-(4-hexylphenyl)-1,3,5-triazine

2,4-bis(4,5-dimethyl-2-pyridinyl)-6-(4-hexylphenyl)-1,3,5-triazine (PubChem CID 118119401) has the molecular formula C₂₉H₃₃N₅ and a molecular weight of 451.62 g/mol. Its IUPAC name is 2,4-bis(4,5-dimethyl-2-pyridinyl)-6-(4-hexylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-bis(4,5-dimethyl-2-pyridinyl)-6-(4-hexylphenyl)-1,3,5-triazine
• PubChem CID: 118119401
• Molecular Formula: C₂₉H₃₃N₅
• Molecular Weight: 451.62 g/mol
• Exact Mass: 451.27
• IUPAC Name: 2,4-bis(4,5-dimethyl-2-pyridinyl)-6-(4-hexylphenyl)-1,3,5-triazine
• SMILES: CCCCCCc1ccc(-c2nc(-c3cc(C)c(C)cn3)nc(-c3cc(C)c(C)cn3)n2)cc1
• InChI: InChI=1S/C29H33N5/c1-6-7-8-9-10-23-11-13-24(14-12-23)27-32-28(25-15-19(2)21(4)17-30-25)34-29(33-27)26-16-20(3)22(5)18-31-26/h11-18H,6-10H2,1-5H3
• InChIKey: XBJCIPNNOGOIBQ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.62
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4,5-dimethyl-2-pyridinyl)-6-(4-hexylphenyl)-1,3,5-triazine?

The IUPAC name of 2,4-bis(4,5-dimethyl-2-pyridinyl)-6-(4-hexylphenyl)-1,3,5-triazine (CID 118119401) is 2,4-bis(4,5-dimethyl-2-pyridinyl)-6-(4-hexylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2,4-bis(4,5-dimethyl-2-pyridinyl)-6-(4-hexylphenyl)-1,3,5-triazine?

The canonical SMILES for 2,4-bis(4,5-dimethyl-2-pyridinyl)-6-(4-hexylphenyl)-1,3,5-triazine is CCCCCCc1ccc(-c2nc(-c3cc(C)c(C)cn3)nc(-c3cc(C)c(C)cn3)n2)cc1.

What is the InChIKey of 2,4-bis(4,5-dimethyl-2-pyridinyl)-6-(4-hexylphenyl)-1,3,5-triazine?

The InChIKey is XBJCIPNNOGOIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5/c1-6-7-8-9-10-23-11-13-24(14-12-23)27-32-28(25-15-19(2)21(4)17-30-25)34-29(33-27)26-16-20(3)22(5)18-31-26/h11-18H,6-10H2,1-5H3.

What are the key properties of 2,4-bis(4,5-dimethyl-2-pyridinyl)-6-(4-hexylphenyl)-1,3,5-triazine?

2,4-bis(4,5-dimethyl-2-pyridinyl)-6-(4-hexylphenyl)-1,3,5-triazine has a molecular weight of 451.62 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(4,5-dimethyl-2-pyridinyl)-6-(4-hexylphenyl)-1,3,5-triazine is sourced from PubChem (CID 118119401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118119401 — identifiers, structure, computed properties (public domain)

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