2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyrimidine

C59H36N2 — CID 138600066

About 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyrimidine

2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyrimidine (PubChem CID 138600066) has the molecular formula C59H36N2 and a molecular weight of 772.95 g/mol. Its IUPAC name is 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyrimidine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyrimidine
• PubChem CID: 138600066
• Molecular Formula: C59H36N2
• Molecular Weight: 772.95 g/mol
• Exact Mass: 772.29
• IUPAC Name: 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3c3cccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)c34)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C59H36N2/c1-3-16-37(17-4-1)55-36-56(61-58(60-55)38-18-5-2-6-19-38)40-31-33-49-50(34-40)43-21-8-7-20-42(43)48-26-15-25-41(57(48)49)39-30-32-47-46-24-11-14-29-53(46)59(54(47)35-39)51-27-12-9-22-44(51)45-23-10-13-28-52(45)59/h1-36H
• InChIKey: GPTUXAOEJMHWIV-UHFFFAOYSA-N
• XLogP: 14.95
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.95
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyrimidine?

The IUPAC name of 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyrimidine (CID 138600066) is 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyrimidine.

What is the SMILES notation for 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyrimidine?

The canonical SMILES for 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyrimidine is c1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3c3cccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)c34)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyrimidine?

The InChIKey is GPTUXAOEJMHWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N2/c1-3-16-37(17-4-1)55-36-56(61-58(60-55)38-18-5-2-6-19-38)40-31-33-49-50(34-40)43-21-8-7-20-42(43)48-26-15-25-41(57(48)49)39-30-32-47-46-24-11-14-29-53(46)59(54(47)35-39)51-27-12-9-22-44(51)45-23-10-13-28-52(45)59/h1-36H.

What are the key properties of 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyrimidine?

2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyrimidine has a molecular weight of 772.95 g/mol, XLogP of 14.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyrimidine is sourced from PubChem (CID 138600066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).