2-[(2Z,4Z)-4-methylhepta-2,4-dien-6-ynyl]-4-(3-methylnaphthalen-2-yl)-6-(4-methylphenyl)-1,3,5-triazine

C29H25N3 — CID 167016188

About 2-[(2Z,4Z)-4-methylhepta-2,4-dien-6-ynyl]-4-(3-methylnaphthalen-2-yl)-6-(4-methylphenyl)-1,3,5-triazine

2-[(2Z,4Z)-4-methylhepta-2,4-dien-6-ynyl]-4-(3-methylnaphthalen-2-yl)-6-(4-methylphenyl)-1,3,5-triazine (PubChem CID 167016188) has the molecular formula C29H25N3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[(2Z,4Z)-4-methylhepta-2,4-dien-6-ynyl]-4-(3-methylnaphthalen-2-yl)-6-(4-methylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[(2Z,4Z)-4-methylhepta-2,4-dien-6-ynyl]-4-(3-methylnaphthalen-2-yl)-6-(4-methylphenyl)-1,3,5-triazine
• PubChem CID: 167016188
• Molecular Formula: C29H25N3
• Molecular Weight: 415.54 g/mol
• Exact Mass: 415.20
• IUPAC Name: 2-[(2Z,4Z)-4-methylhepta-2,4-dien-6-ynyl]-4-(3-methylnaphthalen-2-yl)-6-(4-methylphenyl)-1,3,5-triazine
• SMILES: C#C/C=C(C)\C=C/Cc1nc(-c2ccc(C)cc2)nc(-c2cc3ccccc3cc2C)n1
• InChI: InChI=1S/C29H25N3/c1-5-9-20(2)10-8-13-27-30-28(23-16-14-21(3)15-17-23)32-29(31-27)26-19-25-12-7-6-11-24(25)18-22(26)4/h1,6-12,14-19H,13H2,2-4H3/b10-8-,20-9-
• InChIKey: DLUPGNUTSKIZPW-SEOPUDJFSA-N
• XLogP: 6.65
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.54
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4Z)-4-methylhepta-2,4-dien-6-ynyl]-4-(3-methylnaphthalen-2-yl)-6-(4-methylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[(2Z,4Z)-4-methylhepta-2,4-dien-6-ynyl]-4-(3-methylnaphthalen-2-yl)-6-(4-methylphenyl)-1,3,5-triazine (CID 167016188) is 2-[(2Z,4Z)-4-methylhepta-2,4-dien-6-ynyl]-4-(3-methylnaphthalen-2-yl)-6-(4-methylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[(2Z,4Z)-4-methylhepta-2,4-dien-6-ynyl]-4-(3-methylnaphthalen-2-yl)-6-(4-methylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[(2Z,4Z)-4-methylhepta-2,4-dien-6-ynyl]-4-(3-methylnaphthalen-2-yl)-6-(4-methylphenyl)-1,3,5-triazine is C#C/C=C(C)\C=C/Cc1nc(-c2ccc(C)cc2)nc(-c2cc3ccccc3cc2C)n1.

What is the InChIKey of 2-[(2Z,4Z)-4-methylhepta-2,4-dien-6-ynyl]-4-(3-methylnaphthalen-2-yl)-6-(4-methylphenyl)-1,3,5-triazine?

The InChIKey is DLUPGNUTSKIZPW-SEOPUDJFSA-N. The full InChI is InChI=1S/C29H25N3/c1-5-9-20(2)10-8-13-27-30-28(23-16-14-21(3)15-17-23)32-29(31-27)26-19-25-12-7-6-11-24(25)18-22(26)4/h1,6-12,14-19H,13H2,2-4H3/b10-8-,20-9-.

What are the key properties of 2-[(2Z,4Z)-4-methylhepta-2,4-dien-6-ynyl]-4-(3-methylnaphthalen-2-yl)-6-(4-methylphenyl)-1,3,5-triazine?

2-[(2Z,4Z)-4-methylhepta-2,4-dien-6-ynyl]-4-(3-methylnaphthalen-2-yl)-6-(4-methylphenyl)-1,3,5-triazine has a molecular weight of 415.54 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,4Z)-4-methylhepta-2,4-dien-6-ynyl]-4-(3-methylnaphthalen-2-yl)-6-(4-methylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167016188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).