1-[3-phenyl-5-(4-phenylphenyl)phenyl]-N-[(1Z)-1-phenyl-3-[3-phenyl-5-(4-phenylphenyl)phenyl]buta-1,3-dienyl]ethanimine

C60H45N — CID 130292214

About 1-[3-phenyl-5-(4-phenylphenyl)phenyl]-N-[(1Z)-1-phenyl-3-[3-phenyl-5-(4-phenylphenyl)phenyl]buta-1,3-dienyl]ethanimine

1-[3-phenyl-5-(4-phenylphenyl)phenyl]-N-[(1Z)-1-phenyl-3-[3-phenyl-5-(4-phenylphenyl)phenyl]buta-1,3-dienyl]ethanimine (PubChem CID 130292214) has the molecular formula C60H45N and a molecular weight of 780.03 g/mol. Its IUPAC name is 1-[3-phenyl-5-(4-phenylphenyl)phenyl]-N-[(1Z)-1-phenyl-3-[3-phenyl-5-(4-phenylphenyl)phenyl]buta-1,3-dienyl]ethanimine.

Molecular Properties

• Compound Name: 1-[3-phenyl-5-(4-phenylphenyl)phenyl]-N-[(1Z)-1-phenyl-3-[3-phenyl-5-(4-phenylphenyl)phenyl]buta-1,3-dienyl]ethanimine
• PubChem CID: 130292214
• Molecular Formula: C60H45N
• Molecular Weight: 780.03 g/mol
• Exact Mass: 779.36
• IUPAC Name: 1-[3-phenyl-5-(4-phenylphenyl)phenyl]-N-[(1Z)-1-phenyl-3-[3-phenyl-5-(4-phenylphenyl)phenyl]buta-1,3-dienyl]ethanimine
• SMILES: C=C(/C=C(\N=C(/C)c1cc(-c2ccccc2)cc(-c2ccc(-c3ccccc3)cc2)c1)c1ccccc1)c1cc(-c2ccccc2)cc(-c2ccc(-c3ccccc3)cc2)c1
• InChI: InChI=1S/C60H45N/c1-43(54-37-56(47-22-12-5-13-23-47)41-57(38-54)51-32-28-49(29-33-51)45-18-8-3-9-19-45)36-60(53-26-16-7-17-27-53)61-44(2)55-39-58(48-24-14-6-15-25-48)42-59(40-55)52-34-30-50(31-35-52)46-20-10-4-11-21-46/h3-42H,1H2,2H3/b60-36-,61-44+
• InChIKey: MGPYYIVFGSODPH-PYOKCCBLSA-N
• XLogP: 16.25
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.03
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 1-[3-phenyl-5-(4-phenylphenyl)phenyl]-N-[(1Z)-1-phenyl-3-[3-phenyl-5-(4-phenylphenyl)phenyl]buta-1,3-dienyl]ethanimine?

The IUPAC name of 1-[3-phenyl-5-(4-phenylphenyl)phenyl]-N-[(1Z)-1-phenyl-3-[3-phenyl-5-(4-phenylphenyl)phenyl]buta-1,3-dienyl]ethanimine (CID 130292214) is 1-[3-phenyl-5-(4-phenylphenyl)phenyl]-N-[(1Z)-1-phenyl-3-[3-phenyl-5-(4-phenylphenyl)phenyl]buta-1,3-dienyl]ethanimine.

What is the SMILES notation for 1-[3-phenyl-5-(4-phenylphenyl)phenyl]-N-[(1Z)-1-phenyl-3-[3-phenyl-5-(4-phenylphenyl)phenyl]buta-1,3-dienyl]ethanimine?

The canonical SMILES for 1-[3-phenyl-5-(4-phenylphenyl)phenyl]-N-[(1Z)-1-phenyl-3-[3-phenyl-5-(4-phenylphenyl)phenyl]buta-1,3-dienyl]ethanimine is C=C(/C=C(\N=C(/C)c1cc(-c2ccccc2)cc(-c2ccc(-c3ccccc3)cc2)c1)c1ccccc1)c1cc(-c2ccccc2)cc(-c2ccc(-c3ccccc3)cc2)c1.

What is the InChIKey of 1-[3-phenyl-5-(4-phenylphenyl)phenyl]-N-[(1Z)-1-phenyl-3-[3-phenyl-5-(4-phenylphenyl)phenyl]buta-1,3-dienyl]ethanimine?

The InChIKey is MGPYYIVFGSODPH-PYOKCCBLSA-N. The full InChI is InChI=1S/C60H45N/c1-43(54-37-56(47-22-12-5-13-23-47)41-57(38-54)51-32-28-49(29-33-51)45-18-8-3-9-19-45)36-60(53-26-16-7-17-27-53)61-44(2)55-39-58(48-24-14-6-15-25-48)42-59(40-55)52-34-30-50(31-35-52)46-20-10-4-11-21-46/h3-42H,1H2,2H3/b60-36-,61-44+.

What are the key properties of 1-[3-phenyl-5-(4-phenylphenyl)phenyl]-N-[(1Z)-1-phenyl-3-[3-phenyl-5-(4-phenylphenyl)phenyl]buta-1,3-dienyl]ethanimine?

1-[3-phenyl-5-(4-phenylphenyl)phenyl]-N-[(1Z)-1-phenyl-3-[3-phenyl-5-(4-phenylphenyl)phenyl]buta-1,3-dienyl]ethanimine has a molecular weight of 780.03 g/mol, XLogP of 16.25, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-phenyl-5-(4-phenylphenyl)phenyl]-N-[(1Z)-1-phenyl-3-[3-phenyl-5-(4-phenylphenyl)phenyl]buta-1,3-dienyl]ethanimine is sourced from PubChem (CID 130292214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).