N-[(1Z,3E)-1-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-pyridin-3-ylpenta-1,3-dienyl]methanimine

C38H29N5 — CID 166789044

About N-[(1Z,3E)-1-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-pyridin-3-ylpenta-1,3-dienyl]methanimine

N-[(1Z,3E)-1-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-pyridin-3-ylpenta-1,3-dienyl]methanimine (PubChem CID 166789044) has the molecular formula C38H29N5 and a molecular weight of 555.69 g/mol. Its IUPAC name is N-[(1Z,3E)-1-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-pyridin-3-ylpenta-1,3-dienyl]methanimine.

Molecular Properties

• Compound Name: N-[(1Z,3E)-1-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-pyridin-3-ylpenta-1,3-dienyl]methanimine
• PubChem CID: 166789044
• Molecular Formula: C38H29N5
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.24
• IUPAC Name: N-[(1Z,3E)-1-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-pyridin-3-ylpenta-1,3-dienyl]methanimine
• SMILES: C=N/C(=C\C=C(/C)c1cccnc1)c1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1
• InChI: InChI=1S/C38H29N5/c1-27(34-17-10-24-40-26-34)18-23-35(39-2)32-15-9-16-33(25-32)38-42-36(30-13-7-4-8-14-30)41-37(43-38)31-21-19-29(20-22-31)28-11-5-3-6-12-28/h3-26H,2H2,1H3/b27-18+,35-23-
• InChIKey: YKJHINUVWSDKPA-CPGRQVSDSA-N
• XLogP: 9.08
• TPSA: 63.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-1-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-pyridin-3-ylpenta-1,3-dienyl]methanimine?

The IUPAC name of N-[(1Z,3E)-1-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-pyridin-3-ylpenta-1,3-dienyl]methanimine (CID 166789044) is N-[(1Z,3E)-1-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-pyridin-3-ylpenta-1,3-dienyl]methanimine.

What is the SMILES notation for N-[(1Z,3E)-1-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-pyridin-3-ylpenta-1,3-dienyl]methanimine?

The canonical SMILES for N-[(1Z,3E)-1-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-pyridin-3-ylpenta-1,3-dienyl]methanimine is C=N/C(=C\C=C(/C)c1cccnc1)c1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1.

What is the InChIKey of N-[(1Z,3E)-1-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-pyridin-3-ylpenta-1,3-dienyl]methanimine?

The InChIKey is YKJHINUVWSDKPA-CPGRQVSDSA-N. The full InChI is InChI=1S/C38H29N5/c1-27(34-17-10-24-40-26-34)18-23-35(39-2)32-15-9-16-33(25-32)38-42-36(30-13-7-4-8-14-30)41-37(43-38)31-21-19-29(20-22-31)28-11-5-3-6-12-28/h3-26H,2H2,1H3/b27-18+,35-23-.

What are the key properties of N-[(1Z,3E)-1-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-pyridin-3-ylpenta-1,3-dienyl]methanimine?

N-[(1Z,3E)-1-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-pyridin-3-ylpenta-1,3-dienyl]methanimine has a molecular weight of 555.69 g/mol, XLogP of 9.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1Z,3E)-1-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-pyridin-3-ylpenta-1,3-dienyl]methanimine is sourced from PubChem (CID 166789044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).