26-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[26-azaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaene-14,9'-fluorene]

C64H36N4O — CID 166096453

About 26-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[26-azaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaene-14,9'-fluorene]

26-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[26-azaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaene-14,9'-fluorene] (PubChem CID 166096453) has the molecular formula C64H36N4O and a molecular weight of 877.02 g/mol. Its IUPAC name is 26-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[26-azaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaene-14,9'-fluorene].

Molecular Properties

• Compound Name: 26-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[26-azaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaene-14,9'-fluorene]
• PubChem CID: 166096453
• Molecular Formula: C64H36N4O
• Molecular Weight: 877.02 g/mol
• Exact Mass: 876.29
• IUPAC Name: 26-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[26-azaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaene-14,9'-fluorene]
• SMILES: c1ccc(-c2nc(-c3cccc(-n4c5cccc6c7ccc8c(c7c7cccc4c7c65)-c4ccccc4C84c5ccccc5-c5ccccc54)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
• InChI: InChI=1S/C64H36N4O/c1-2-15-37(16-3-1)61-65-62(67-63(66-61)39-31-32-44-43-21-7-11-30-55(43)69-56(44)36-39)38-17-12-18-40(35-38)68-53-28-13-23-45-46-33-34-52-58(57(46)48-24-14-29-54(68)60(48)59(45)53)47-22-6-10-27-51(47)64(52)49-25-8-4-19-41(49)42-20-5-9-26-50(42)64/h1-36H
• InChIKey: KKTAHYPKHUCTMY-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.02
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 26-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[26-azaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaene-14,9'-fluorene]?

The IUPAC name of 26-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[26-azaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaene-14,9'-fluorene] (CID 166096453) is 26-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[26-azaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaene-14,9'-fluorene].

What is the SMILES notation for 26-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[26-azaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaene-14,9'-fluorene]?

The canonical SMILES for 26-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[26-azaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaene-14,9'-fluorene] is c1ccc(-c2nc(-c3cccc(-n4c5cccc6c7ccc8c(c7c7cccc4c7c65)-c4ccccc4C84c5ccccc5-c5ccccc54)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.

What is the InChIKey of 26-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[26-azaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaene-14,9'-fluorene]?

The InChIKey is KKTAHYPKHUCTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N4O/c1-2-15-37(16-3-1)61-65-62(67-63(66-61)39-31-32-44-43-21-7-11-30-55(43)69-56(44)36-39)38-17-12-18-40(35-38)68-53-28-13-23-45-46-33-34-52-58(57(46)48-24-14-29-54(68)60(48)59(45)53)47-22-6-10-27-51(47)64(52)49-25-8-4-19-41(49)42-20-5-9-26-50(42)64/h1-36H.

What are the key properties of 26-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[26-azaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaene-14,9'-fluorene]?

26-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[26-azaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaene-14,9'-fluorene] has a molecular weight of 877.02 g/mol, XLogP of 15.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[26-azaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaene-14,9'-fluorene] is sourced from PubChem (CID 166096453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).