5-tert-butyl-3-(2-tert-butylbut-3-enyl)-1-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]indole

C₆₅H₅₄N₄O₂ — CID 167401388

About 5-tert-butyl-3-(2-tert-butylbut-3-enyl)-1-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]indole

5-tert-butyl-3-(2-tert-butylbut-3-enyl)-1-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]indole (PubChem CID 167401388) has the molecular formula C₆₅H₅₄N₄O₂ and a molecular weight of 923.17 g/mol. Its IUPAC name is 5-tert-butyl-3-(2-tert-butylbut-3-enyl)-1-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]indole.

Molecular Properties

• Compound Name: 5-tert-butyl-3-(2-tert-butylbut-3-enyl)-1-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]indole
• PubChem CID: 167401388
• Molecular Formula: C₆₅H₅₄N₄O₂
• Molecular Weight: 923.17 g/mol
• Exact Mass: 922.42
• IUPAC Name: 5-tert-butyl-3-(2-tert-butylbut-3-enyl)-1-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]indole
• SMILES: C=CC(Cc1cn(-c2c(-c3ccccc3)cc(-c3nc(-c4cccc5c4oc4ccccc45)nc(-c4cccc5oc6ccccc6c45)n3)cc2-c2ccccc2)c2ccc(C(C)(C)C)cc12)C(C)(C)C
• InChI: InChI=1S/C65H54N4O2/c1-8-44(64(2,3)4)35-43-39-69(54-34-33-45(38-51(43)54)65(5,6)7)59-52(40-21-11-9-12-22-40)36-42(37-53(59)41-23-13-10-14-24-41)61-66-62(49-28-20-32-57-58(49)48-26-16-18-31-56(48)70-57)68-63(67-61)50-29-19-27-47-46-25-15-17-30-55(46)71-60(47)50/h8-34,36-39,44H,1,35H2,2-7H3
• InChIKey: HTRDNIDIAFIENC-UHFFFAOYSA-N
• XLogP: 17.64
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.17
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2-tert-butylbut-3-enyl)-1-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]indole?

The IUPAC name of 5-tert-butyl-3-(2-tert-butylbut-3-enyl)-1-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]indole (CID 167401388) is 5-tert-butyl-3-(2-tert-butylbut-3-enyl)-1-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]indole.

What is the SMILES notation for 5-tert-butyl-3-(2-tert-butylbut-3-enyl)-1-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]indole?

The canonical SMILES for 5-tert-butyl-3-(2-tert-butylbut-3-enyl)-1-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]indole is C=CC(Cc1cn(-c2c(-c3ccccc3)cc(-c3nc(-c4cccc5c4oc4ccccc45)nc(-c4cccc5oc6ccccc6c45)n3)cc2-c2ccccc2)c2ccc(C(C)(C)C)cc12)C(C)(C)C.

What is the InChIKey of 5-tert-butyl-3-(2-tert-butylbut-3-enyl)-1-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]indole?

The InChIKey is HTRDNIDIAFIENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H54N4O2/c1-8-44(64(2,3)4)35-43-39-69(54-34-33-45(38-51(43)54)65(5,6)7)59-52(40-21-11-9-12-22-40)36-42(37-53(59)41-23-13-10-14-24-41)61-66-62(49-28-20-32-57-58(49)48-26-16-18-31-56(48)70-57)68-63(67-61)50-29-19-27-47-46-25-15-17-30-55(46)71-60(47)50/h8-34,36-39,44H,1,35H2,2-7H3.

What are the key properties of 5-tert-butyl-3-(2-tert-butylbut-3-enyl)-1-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]indole?

5-tert-butyl-3-(2-tert-butylbut-3-enyl)-1-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]indole has a molecular weight of 923.17 g/mol, XLogP of 17.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-(2-tert-butylbut-3-enyl)-1-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]indole is sourced from PubChem (CID 167401388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167401388 — identifiers, structure, computed properties (public domain)

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