2-[2-[(Z)-but-1-en-3-ynyl]-1-methyl-3,3-diphenylinden-5-yl]-4,6-dipyridin-2-yl-1,3,5-triazine

C39H27N5 — CID 138484545

About 2-[2-[(Z)-but-1-en-3-ynyl]-1-methyl-3,3-diphenylinden-5-yl]-4,6-dipyridin-2-yl-1,3,5-triazine

2-[2-[(Z)-but-1-en-3-ynyl]-1-methyl-3,3-diphenylinden-5-yl]-4,6-dipyridin-2-yl-1,3,5-triazine (PubChem CID 138484545) has the molecular formula C39H27N5 and a molecular weight of 565.68 g/mol. Its IUPAC name is 2-[2-[(Z)-but-1-en-3-ynyl]-1-methyl-3,3-diphenylinden-5-yl]-4,6-dipyridin-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2-[(Z)-but-1-en-3-ynyl]-1-methyl-3,3-diphenylinden-5-yl]-4,6-dipyridin-2-yl-1,3,5-triazine
• PubChem CID: 138484545
• Molecular Formula: C39H27N5
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.23
• IUPAC Name: 2-[2-[(Z)-but-1-en-3-ynyl]-1-methyl-3,3-diphenylinden-5-yl]-4,6-dipyridin-2-yl-1,3,5-triazine
• SMILES: C#C/C=C\C1=C(C)c2ccc(-c3nc(-c4ccccn4)nc(-c4ccccn4)n3)cc2C1(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H27N5/c1-3-4-19-32-27(2)31-23-22-28(26-33(31)39(32,29-15-7-5-8-16-29)30-17-9-6-10-18-30)36-42-37(34-20-11-13-24-40-34)44-38(43-36)35-21-12-14-25-41-35/h1,4-26H,2H3/b19-4-
• InChIKey: CKFPBJXGIYIDPL-PVOVUMCXSA-N
• XLogP: 7.97
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-but-1-en-3-ynyl]-1-methyl-3,3-diphenylinden-5-yl]-4,6-dipyridin-2-yl-1,3,5-triazine?

The IUPAC name of 2-[2-[(Z)-but-1-en-3-ynyl]-1-methyl-3,3-diphenylinden-5-yl]-4,6-dipyridin-2-yl-1,3,5-triazine (CID 138484545) is 2-[2-[(Z)-but-1-en-3-ynyl]-1-methyl-3,3-diphenylinden-5-yl]-4,6-dipyridin-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-[2-[(Z)-but-1-en-3-ynyl]-1-methyl-3,3-diphenylinden-5-yl]-4,6-dipyridin-2-yl-1,3,5-triazine?

The canonical SMILES for 2-[2-[(Z)-but-1-en-3-ynyl]-1-methyl-3,3-diphenylinden-5-yl]-4,6-dipyridin-2-yl-1,3,5-triazine is C#C/C=C\C1=C(C)c2ccc(-c3nc(-c4ccccn4)nc(-c4ccccn4)n3)cc2C1(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[2-[(Z)-but-1-en-3-ynyl]-1-methyl-3,3-diphenylinden-5-yl]-4,6-dipyridin-2-yl-1,3,5-triazine?

The InChIKey is CKFPBJXGIYIDPL-PVOVUMCXSA-N. The full InChI is InChI=1S/C39H27N5/c1-3-4-19-32-27(2)31-23-22-28(26-33(31)39(32,29-15-7-5-8-16-29)30-17-9-6-10-18-30)36-42-37(34-20-11-13-24-40-34)44-38(43-36)35-21-12-14-25-41-35/h1,4-26H,2H3/b19-4-.

What are the key properties of 2-[2-[(Z)-but-1-en-3-ynyl]-1-methyl-3,3-diphenylinden-5-yl]-4,6-dipyridin-2-yl-1,3,5-triazine?

2-[2-[(Z)-but-1-en-3-ynyl]-1-methyl-3,3-diphenylinden-5-yl]-4,6-dipyridin-2-yl-1,3,5-triazine has a molecular weight of 565.68 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(Z)-but-1-en-3-ynyl]-1-methyl-3,3-diphenylinden-5-yl]-4,6-dipyridin-2-yl-1,3,5-triazine is sourced from PubChem (CID 138484545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).