N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-ethylphenyl)-2-methylphenyl]phenyl]ethanimine

C61H49N3 — CID 163569391

About N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-ethylphenyl)-2-methylphenyl]phenyl]ethanimine

N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-ethylphenyl)-2-methylphenyl]phenyl]ethanimine (PubChem CID 163569391) has the molecular formula C61H49N3 and a molecular weight of 824.08 g/mol. Its IUPAC name is N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-ethylphenyl)-2-methylphenyl]phenyl]ethanimine.

Molecular Properties

• Compound Name: N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-ethylphenyl)-2-methylphenyl]phenyl]ethanimine
• PubChem CID: 163569391
• Molecular Formula: C61H49N3
• Molecular Weight: 824.08 g/mol
• Exact Mass: 823.39
• IUPAC Name: N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-ethylphenyl)-2-methylphenyl]phenyl]ethanimine
• SMILES: C=C(/C=C(\N=C(/C)c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc(-c3ccccc3CC)c2C)cc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C61H49N3/c1-5-45-20-18-19-29-55(45)57-40-54(48-32-36-52(37-33-48)60-41-59(51-25-14-8-15-26-51)63-61(64-60)53-27-16-9-17-28-53)39-56(43(57)3)49-34-30-47(31-35-49)44(4)62-58(50-23-12-7-13-24-50)38-42(2)46-21-10-6-11-22-46/h6-41H,2,5H2,1,3-4H3/b58-38-,62-44+
• InChIKey: FXZCJEOLVYFPEH-HCTRLNQASA-N
• XLogP: 15.91
• TPSA: 38.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.08
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-ethylphenyl)-2-methylphenyl]phenyl]ethanimine?

The IUPAC name of N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-ethylphenyl)-2-methylphenyl]phenyl]ethanimine (CID 163569391) is N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-ethylphenyl)-2-methylphenyl]phenyl]ethanimine.

What is the SMILES notation for N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-ethylphenyl)-2-methylphenyl]phenyl]ethanimine?

The canonical SMILES for N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-ethylphenyl)-2-methylphenyl]phenyl]ethanimine is C=C(/C=C(\N=C(/C)c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc(-c3ccccc3CC)c2C)cc1)c1ccccc1)c1ccccc1.

What is the InChIKey of N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-ethylphenyl)-2-methylphenyl]phenyl]ethanimine?

The InChIKey is FXZCJEOLVYFPEH-HCTRLNQASA-N. The full InChI is InChI=1S/C61H49N3/c1-5-45-20-18-19-29-55(45)57-40-54(48-32-36-52(37-33-48)60-41-59(51-25-14-8-15-26-51)63-61(64-60)53-27-16-9-17-28-53)39-56(43(57)3)49-34-30-47(31-35-49)44(4)62-58(50-23-12-7-13-24-50)38-42(2)46-21-10-6-11-22-46/h6-41H,2,5H2,1,3-4H3/b58-38-,62-44+.

What are the key properties of N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-ethylphenyl)-2-methylphenyl]phenyl]ethanimine?

N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-ethylphenyl)-2-methylphenyl]phenyl]ethanimine has a molecular weight of 824.08 g/mol, XLogP of 15.91, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-ethylphenyl)-2-methylphenyl]phenyl]ethanimine is sourced from PubChem (CID 163569391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).