4-[4-(7-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-2,6-dinaphthalen-2-ylpyrimidine

C56H33N3 — CID 162775891

About 4-[4-(7-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-2,6-dinaphthalen-2-ylpyrimidine

4-[4-(7-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-2,6-dinaphthalen-2-ylpyrimidine (PubChem CID 162775891) has the molecular formula C56H33N3 and a molecular weight of 747.90 g/mol. Its IUPAC name is 4-[4-(7-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-2,6-dinaphthalen-2-ylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-(7-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-2,6-dinaphthalen-2-ylpyrimidine
• PubChem CID: 162775891
• Molecular Formula: C56H33N3
• Molecular Weight: 747.90 g/mol
• Exact Mass: 747.27
• IUPAC Name: 4-[4-(7-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-2,6-dinaphthalen-2-ylpyrimidine
• SMILES: [C-]#[N+]c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccc(-c3ccc(-c4cc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)cc3)cc1-2
• InChI: InChI=1S/C56H33N3/c1-57-44-27-28-47-48-32-41(26-29-51(48)56(52(47)33-44)49-16-8-6-14-45(49)46-15-7-9-17-50(46)56)37-18-22-38(23-19-37)53-34-54(42-24-20-35-10-2-4-12-39(35)30-42)59-55(58-53)43-25-21-36-11-3-5-13-40(36)31-43/h2-34H
• InChIKey: YUHASOGFBLGCPP-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 30.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.90
LogP ≤ 5	14.35
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 4-[4-(7-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-2,6-dinaphthalen-2-ylpyrimidine?

The IUPAC name of 4-[4-(7-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-2,6-dinaphthalen-2-ylpyrimidine (CID 162775891) is 4-[4-(7-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-2,6-dinaphthalen-2-ylpyrimidine.

What is the SMILES notation for 4-[4-(7-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-2,6-dinaphthalen-2-ylpyrimidine?

The canonical SMILES for 4-[4-(7-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-2,6-dinaphthalen-2-ylpyrimidine is [C-]#[N+]c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccc(-c3ccc(-c4cc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)cc3)cc1-2.

What is the InChIKey of 4-[4-(7-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-2,6-dinaphthalen-2-ylpyrimidine?

The InChIKey is YUHASOGFBLGCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N3/c1-57-44-27-28-47-48-32-41(26-29-51(48)56(52(47)33-44)49-16-8-6-14-45(49)46-15-7-9-17-50(46)56)37-18-22-38(23-19-37)53-34-54(42-24-20-35-10-2-4-12-39(35)30-42)59-55(58-53)43-25-21-36-11-3-5-13-40(36)31-43/h2-34H.

What are the key properties of 4-[4-(7-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-2,6-dinaphthalen-2-ylpyrimidine?

4-[4-(7-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-2,6-dinaphthalen-2-ylpyrimidine has a molecular weight of 747.90 g/mol, XLogP of 14.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(7-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-2,6-dinaphthalen-2-ylpyrimidine is sourced from PubChem (CID 162775891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).