2-[3-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

C50H38N4 — CID 168798631

About 2-[3-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 168798631) has the molecular formula C50H38N4 and a molecular weight of 694.88 g/mol. Its IUPAC name is 2-[3-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 168798631
• Molecular Formula: C50H38N4
• Molecular Weight: 694.88 g/mol
• Exact Mass: 694.31
• IUPAC Name: 2-[3-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc(-c2cccc3c2-c2ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc2C32C3CC4CC(C3)CC2C4)cc1
• InChI: InChI=1S/C50H38N4/c1-51-41-21-18-33(19-22-41)42-16-9-17-44-46(42)43-23-20-37(30-45(43)50(44)39-25-31-24-32(27-39)28-40(50)26-31)36-14-8-15-38(29-36)49-53-47(34-10-4-2-5-11-34)52-48(54-49)35-12-6-3-7-13-35/h2-23,29-32,39-40H,24-28H2
• InChIKey: SPRBBHKYKFURLS-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.88
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 168798631) is 2-[3-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1ccc(-c2cccc3c2-c2ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc2C32C3CC4CC(C3)CC2C4)cc1.

What is the InChIKey of 2-[3-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is SPRBBHKYKFURLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N4/c1-51-41-21-18-33(19-22-41)42-16-9-17-44-46(42)43-23-20-37(30-45(43)50(44)39-25-31-24-32(27-39)28-40(50)26-31)36-14-8-15-38(29-36)49-53-47(34-10-4-2-5-11-34)52-48(54-49)35-12-6-3-7-13-35/h2-23,29-32,39-40H,24-28H2.

What are the key properties of 2-[3-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 694.88 g/mol, XLogP of 12.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 168798631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).