2-(3,5-diphenylphenyl)-4-[3-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-5-phenylphenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

C66H49N3 — CID 144805599

About 2-(3,5-diphenylphenyl)-4-[3-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-5-phenylphenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

2-(3,5-diphenylphenyl)-4-[3-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-5-phenylphenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (PubChem CID 144805599) has the molecular formula C66H49N3 and a molecular weight of 884.14 g/mol. Its IUPAC name is 2-(3,5-diphenylphenyl)-4-[3-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-5-phenylphenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3,5-diphenylphenyl)-4-[3-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-5-phenylphenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
• PubChem CID: 144805599
• Molecular Formula: C66H49N3
• Molecular Weight: 884.14 g/mol
• Exact Mass: 883.39
• IUPAC Name: 2-(3,5-diphenylphenyl)-4-[3-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-5-phenylphenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
• SMILES: C/C=C\C(=C/C(C)C)c1cc(-c2ccccc2)cc(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)c1
• InChI: InChI=1S/C66H49N3/c1-4-20-47(35-43(2)3)52-37-51(46-25-12-7-13-26-46)40-54(41-52)65-68-63(67-64(69-65)53-38-49(44-21-8-5-9-22-44)36-50(39-53)45-23-10-6-11-24-45)48-33-34-58-57-29-16-19-32-61(57)66(62(58)42-48)59-30-17-14-27-55(59)56-28-15-18-31-60(56)66/h4-43H,1-3H3/b20-4-,47-35+
• InChIKey: URAZTDCRVOQMAB-WIQFRHAESA-N
• XLogP: 16.83
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.14
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diphenylphenyl)-4-[3-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-5-phenylphenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

The IUPAC name of 2-(3,5-diphenylphenyl)-4-[3-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-5-phenylphenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (CID 144805599) is 2-(3,5-diphenylphenyl)-4-[3-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-5-phenylphenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.

What is the SMILES notation for 2-(3,5-diphenylphenyl)-4-[3-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-5-phenylphenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

The canonical SMILES for 2-(3,5-diphenylphenyl)-4-[3-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-5-phenylphenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is C/C=C\C(=C/C(C)C)c1cc(-c2ccccc2)cc(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)c1.

What is the InChIKey of 2-(3,5-diphenylphenyl)-4-[3-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-5-phenylphenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

The InChIKey is URAZTDCRVOQMAB-WIQFRHAESA-N. The full InChI is InChI=1S/C66H49N3/c1-4-20-47(35-43(2)3)52-37-51(46-25-12-7-13-26-46)40-54(41-52)65-68-63(67-64(69-65)53-38-49(44-21-8-5-9-22-44)36-50(39-53)45-23-10-6-11-24-45)48-33-34-58-57-29-16-19-32-61(57)66(62(58)42-48)59-30-17-14-27-55(59)56-28-15-18-31-60(56)66/h4-43H,1-3H3/b20-4-,47-35+.

What are the key properties of 2-(3,5-diphenylphenyl)-4-[3-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-5-phenylphenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

2-(3,5-diphenylphenyl)-4-[3-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-5-phenylphenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine has a molecular weight of 884.14 g/mol, XLogP of 16.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-diphenylphenyl)-4-[3-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-5-phenylphenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is sourced from PubChem (CID 144805599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).