2-(3-dibenzothiophen-1-ylphenyl)-4-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-3'-yl]-6-phenylpyridine

C58H42N2S — CID 168798656

About 2-(3-dibenzothiophen-1-ylphenyl)-4-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-3'-yl]-6-phenylpyridine

2-(3-dibenzothiophen-1-ylphenyl)-4-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-3'-yl]-6-phenylpyridine (PubChem CID 168798656) has the molecular formula C58H42N2S and a molecular weight of 799.06 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-1-ylphenyl)-4-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-3'-yl]-6-phenylpyridine.

Molecular Properties

• Compound Name: 2-(3-dibenzothiophen-1-ylphenyl)-4-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-3'-yl]-6-phenylpyridine
• PubChem CID: 168798656
• Molecular Formula: C58H42N2S
• Molecular Weight: 799.06 g/mol
• Exact Mass: 798.31
• IUPAC Name: 2-(3-dibenzothiophen-1-ylphenyl)-4-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-3'-yl]-6-phenylpyridine
• SMILES: [C-]#[N+]c1ccc(-c2cccc3c2-c2cc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6cccc7sc8ccccc8c67)c5)c4)ccc2C32C3CC4CC(C3)CC2C4)cc1
• InChI: InChI=1S/C58H42N2S/c1-59-45-23-20-37(21-24-45)46-15-8-17-51-56(46)49-32-39(22-25-50(49)58(51)43-27-35-26-36(29-43)30-44(58)28-35)42-33-52(38-10-3-2-4-11-38)60-53(34-42)41-13-7-12-40(31-41)47-16-9-19-55-57(47)48-14-5-6-18-54(48)61-55/h2-25,31-36,43-44H,26-30H2
• InChIKey: AZCPUYNOAUTUBT-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 17.25 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.06
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3-dibenzothiophen-1-ylphenyl)-4-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-3'-yl]-6-phenylpyridine (CID 168798656) is 2-(3-dibenzothiophen-1-ylphenyl)-4-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-3'-yl]-6-phenylpyridine.

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

The canonical SMILES for 2-(3-dibenzothiophen-1-ylphenyl)-4-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-3'-yl]-6-phenylpyridine is [C-]#[N+]c1ccc(-c2cccc3c2-c2cc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6cccc7sc8ccccc8c67)c5)c4)ccc2C32C3CC4CC(C3)CC2C4)cc1.

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

The InChIKey is AZCPUYNOAUTUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N2S/c1-59-45-23-20-37(21-24-45)46-15-8-17-51-56(46)49-32-39(22-25-50(49)58(51)43-27-35-26-36(29-43)30-44(58)28-35)42-33-52(38-10-3-2-4-11-38)60-53(34-42)41-13-7-12-40(31-41)47-16-9-19-55-57(47)48-14-5-6-18-54(48)61-55/h2-25,31-36,43-44H,26-30H2.

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

2-(3-dibenzothiophen-1-ylphenyl)-4-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-3'-yl]-6-phenylpyridine has a molecular weight of 799.06 g/mol, XLogP of 16.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-dibenzothiophen-1-ylphenyl)-4-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-3'-yl]-6-phenylpyridine is sourced from PubChem (CID 168798656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).