N-[(1Z)-3-dibenzofuran-3-yl-1-[3-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]buta-1,3-dienyl]-1-phenylethanimine

C61H42N4O — CID 163822470

About N-[(1Z)-3-dibenzofuran-3-yl-1-[3-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]buta-1,3-dienyl]-1-phenylethanimine

N-[(1Z)-3-dibenzofuran-3-yl-1-[3-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]buta-1,3-dienyl]-1-phenylethanimine (PubChem CID 163822470) has the molecular formula C61H42N4O and a molecular weight of 847.03 g/mol. Its IUPAC name is N-[(1Z)-3-dibenzofuran-3-yl-1-[3-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]buta-1,3-dienyl]-1-phenylethanimine.

Molecular Properties

• Compound Name: N-[(1Z)-3-dibenzofuran-3-yl-1-[3-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]buta-1,3-dienyl]-1-phenylethanimine
• PubChem CID: 163822470
• Molecular Formula: C61H42N4O
• Molecular Weight: 847.03 g/mol
• Exact Mass: 846.34
• IUPAC Name: N-[(1Z)-3-dibenzofuran-3-yl-1-[3-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]buta-1,3-dienyl]-1-phenylethanimine
• SMILES: C=C(/C=C(\N=C(/C)c1ccccc1)c1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc6ccccc6c5)cc4)n3)c2)c1)c1ccc2c(c1)oc1ccccc12
• InChI: InChI=1S/C61H42N4O/c1-40(47-33-34-55-54-25-11-12-26-57(54)66-58(55)39-47)35-56(62-41(2)42-15-5-3-6-16-42)52-23-13-21-49(37-52)50-22-14-24-53(38-50)61-64-59(45-18-7-4-8-19-45)63-60(65-61)46-30-27-44(28-31-46)51-32-29-43-17-9-10-20-48(43)36-51/h3-39H,1H2,2H3/b56-35-,62-41+
• InChIKey: NWOYOYLLKHNSLA-BYKAWOIGSA-N
• XLogP: 15.82
• TPSA: 64.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.03
LogP ≤ 5	15.82
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)-3-dibenzofuran-3-yl-1-[3-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]buta-1,3-dienyl]-1-phenylethanimine?

The IUPAC name of N-[(1Z)-3-dibenzofuran-3-yl-1-[3-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]buta-1,3-dienyl]-1-phenylethanimine (CID 163822470) is N-[(1Z)-3-dibenzofuran-3-yl-1-[3-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]buta-1,3-dienyl]-1-phenylethanimine.

What is the SMILES notation for N-[(1Z)-3-dibenzofuran-3-yl-1-[3-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]buta-1,3-dienyl]-1-phenylethanimine?

The canonical SMILES for N-[(1Z)-3-dibenzofuran-3-yl-1-[3-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]buta-1,3-dienyl]-1-phenylethanimine is C=C(/C=C(\N=C(/C)c1ccccc1)c1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc6ccccc6c5)cc4)n3)c2)c1)c1ccc2c(c1)oc1ccccc12.

What is the InChIKey of N-[(1Z)-3-dibenzofuran-3-yl-1-[3-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]buta-1,3-dienyl]-1-phenylethanimine?

The InChIKey is NWOYOYLLKHNSLA-BYKAWOIGSA-N. The full InChI is InChI=1S/C61H42N4O/c1-40(47-33-34-55-54-25-11-12-26-57(54)66-58(55)39-47)35-56(62-41(2)42-15-5-3-6-16-42)52-23-13-21-49(37-52)50-22-14-24-53(38-50)61-64-59(45-18-7-4-8-19-45)63-60(65-61)46-30-27-44(28-31-46)51-32-29-43-17-9-10-20-48(43)36-51/h3-39H,1H2,2H3/b56-35-,62-41+.

What are the key properties of N-[(1Z)-3-dibenzofuran-3-yl-1-[3-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]buta-1,3-dienyl]-1-phenylethanimine?

N-[(1Z)-3-dibenzofuran-3-yl-1-[3-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]buta-1,3-dienyl]-1-phenylethanimine has a molecular weight of 847.03 g/mol, XLogP of 15.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1Z)-3-dibenzofuran-3-yl-1-[3-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]buta-1,3-dienyl]-1-phenylethanimine is sourced from PubChem (CID 163822470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).