N-[(1Z)-3-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]-5-(3-phenylphenyl)phenyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine

C54H43N3 — CID 144969058

About N-[(1Z)-3-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]-5-(3-phenylphenyl)phenyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine

N-[(1Z)-3-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]-5-(3-phenylphenyl)phenyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine (PubChem CID 144969058) has the molecular formula C54H43N3 and a molecular weight of 733.96 g/mol. Its IUPAC name is N-[(1Z)-3-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]-5-(3-phenylphenyl)phenyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine.

Molecular Properties

• Compound Name: N-[(1Z)-3-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]-5-(3-phenylphenyl)phenyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine
• PubChem CID: 144969058
• Molecular Formula: C54H43N3
• Molecular Weight: 733.96 g/mol
• Exact Mass: 733.35
• IUPAC Name: N-[(1Z)-3-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]-5-(3-phenylphenyl)phenyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine
• SMILES: C=C(/C=C(\N=C(/C)c1ccccc1)c1ccccc1)c1cc(-c2cccc(-c3ccccc3)c2)cc(-c2nc(-c3ccccc3)c(C)c(-c3ccccc3C)n2)c1
• InChI: InChI=1S/C54H43N3/c1-37-20-17-18-31-50(37)53-39(3)52(44-27-15-8-16-28-44)56-54(57-53)49-35-47(34-48(36-49)46-30-19-29-45(33-46)42-23-11-6-12-24-42)38(2)32-51(43-25-13-7-14-26-43)55-40(4)41-21-9-5-10-22-41/h5-36H,2H2,1,3-4H3/b51-32-,55-40+
• InChIKey: MQKPIKFAFVYTSX-SINKNMAMSA-N
• XLogP: 13.99
• TPSA: 38.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.96
LogP ≤ 5	13.99
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)-3-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]-5-(3-phenylphenyl)phenyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine?

The IUPAC name of N-[(1Z)-3-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]-5-(3-phenylphenyl)phenyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine (CID 144969058) is N-[(1Z)-3-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]-5-(3-phenylphenyl)phenyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine.

What is the SMILES notation for N-[(1Z)-3-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]-5-(3-phenylphenyl)phenyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine?

The canonical SMILES for N-[(1Z)-3-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]-5-(3-phenylphenyl)phenyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine is C=C(/C=C(\N=C(/C)c1ccccc1)c1ccccc1)c1cc(-c2cccc(-c3ccccc3)c2)cc(-c2nc(-c3ccccc3)c(C)c(-c3ccccc3C)n2)c1.

What is the InChIKey of N-[(1Z)-3-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]-5-(3-phenylphenyl)phenyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine?

The InChIKey is MQKPIKFAFVYTSX-SINKNMAMSA-N. The full InChI is InChI=1S/C54H43N3/c1-37-20-17-18-31-50(37)53-39(3)52(44-27-15-8-16-28-44)56-54(57-53)49-35-47(34-48(36-49)46-30-19-29-45(33-46)42-23-11-6-12-24-42)38(2)32-51(43-25-13-7-14-26-43)55-40(4)41-21-9-5-10-22-41/h5-36H,2H2,1,3-4H3/b51-32-,55-40+.

What are the key properties of N-[(1Z)-3-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]-5-(3-phenylphenyl)phenyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine?

N-[(1Z)-3-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]-5-(3-phenylphenyl)phenyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine has a molecular weight of 733.96 g/mol, XLogP of 13.99, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1Z)-3-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]-5-(3-phenylphenyl)phenyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine is sourced from PubChem (CID 144969058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).