2-[2'-[(1Z)-buta-1,3-dienyl]-3',6-dimethylspiro[6,7-dihydroxanthene-9,9'-fluorene]-3-yl]-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine

C53H41N3O — CID 148715856

About 2-[2'-[(1Z)-buta-1,3-dienyl]-3',6-dimethylspiro[6,7-dihydroxanthene-9,9'-fluorene]-3-yl]-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine

2-[2'-[(1Z)-buta-1,3-dienyl]-3',6-dimethylspiro[6,7-dihydroxanthene-9,9'-fluorene]-3-yl]-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 148715856) has the molecular formula C53H41N3O and a molecular weight of 735.93 g/mol. Its IUPAC name is 2-[2'-[(1Z)-buta-1,3-dienyl]-3',6-dimethylspiro[6,7-dihydroxanthene-9,9'-fluorene]-3-yl]-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2'-[(1Z)-buta-1,3-dienyl]-3',6-dimethylspiro[6,7-dihydroxanthene-9,9'-fluorene]-3-yl]-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 148715856
• Molecular Formula: C53H41N3O
• Molecular Weight: 735.93 g/mol
• Exact Mass: 735.32
• IUPAC Name: 2-[2'-[(1Z)-buta-1,3-dienyl]-3',6-dimethylspiro[6,7-dihydroxanthene-9,9'-fluorene]-3-yl]-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: C=C/C=C\c1cc2c(cc1C)-c1ccccc1C21C2=CCC(C)C=C2Oc2cc(-c3nc(-c4ccc(C)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)ccc21
• InChI: InChI=1S/C53H41N3O/c1-5-6-12-40-31-47-43(30-35(40)4)42-15-10-11-16-44(42)53(47)45-27-19-34(3)29-48(45)57-49-32-41(26-28-46(49)53)52-55-50(38-20-17-33(2)18-21-38)54-51(56-52)39-24-22-37(23-25-39)36-13-8-7-9-14-36/h5-18,20-32,34H,1,19H2,2-4H3/b12-6-
• InChIKey: NYCDGSOSOBJGGC-SDQBBNPISA-N
• XLogP: 12.91
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.93
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2'-[(1Z)-buta-1,3-dienyl]-3',6-dimethylspiro[6,7-dihydroxanthene-9,9'-fluorene]-3-yl]-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[2'-[(1Z)-buta-1,3-dienyl]-3',6-dimethylspiro[6,7-dihydroxanthene-9,9'-fluorene]-3-yl]-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 148715856) is 2-[2'-[(1Z)-buta-1,3-dienyl]-3',6-dimethylspiro[6,7-dihydroxanthene-9,9'-fluorene]-3-yl]-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[2'-[(1Z)-buta-1,3-dienyl]-3',6-dimethylspiro[6,7-dihydroxanthene-9,9'-fluorene]-3-yl]-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[2'-[(1Z)-buta-1,3-dienyl]-3',6-dimethylspiro[6,7-dihydroxanthene-9,9'-fluorene]-3-yl]-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is C=C/C=C\c1cc2c(cc1C)-c1ccccc1C21C2=CCC(C)C=C2Oc2cc(-c3nc(-c4ccc(C)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)ccc21.

What is the InChIKey of 2-[2'-[(1Z)-buta-1,3-dienyl]-3',6-dimethylspiro[6,7-dihydroxanthene-9,9'-fluorene]-3-yl]-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is NYCDGSOSOBJGGC-SDQBBNPISA-N. The full InChI is InChI=1S/C53H41N3O/c1-5-6-12-40-31-47-43(30-35(40)4)42-15-10-11-16-44(42)53(47)45-27-19-34(3)29-48(45)57-49-32-41(26-28-46(49)53)52-55-50(38-20-17-33(2)18-21-38)54-51(56-52)39-24-22-37(23-25-39)36-13-8-7-9-14-36/h5-18,20-32,34H,1,19H2,2-4H3/b12-6-.

What are the key properties of 2-[2'-[(1Z)-buta-1,3-dienyl]-3',6-dimethylspiro[6,7-dihydroxanthene-9,9'-fluorene]-3-yl]-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?

2-[2'-[(1Z)-buta-1,3-dienyl]-3',6-dimethylspiro[6,7-dihydroxanthene-9,9'-fluorene]-3-yl]-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 735.93 g/mol, XLogP of 12.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2'-[(1Z)-buta-1,3-dienyl]-3',6-dimethylspiro[6,7-dihydroxanthene-9,9'-fluorene]-3-yl]-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 148715856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).