4-[4-(7'-isocyano-9,9'-spirobi[fluorene]-4'-yl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine

C52H31N3 — CID 162776169

About 4-[4-(7'-isocyano-9,9'-spirobi[fluorene]-4'-yl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine

4-[4-(7'-isocyano-9,9'-spirobi[fluorene]-4'-yl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine (PubChem CID 162776169) has the molecular formula C52H31N3 and a molecular weight of 697.84 g/mol. Its IUPAC name is 4-[4-(7'-isocyano-9,9'-spirobi[fluorene]-4'-yl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-(7'-isocyano-9,9'-spirobi[fluorene]-4'-yl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
• PubChem CID: 162776169
• Molecular Formula: C52H31N3
• Molecular Weight: 697.84 g/mol
• Exact Mass: 697.25
• IUPAC Name: 4-[4-(7'-isocyano-9,9'-spirobi[fluorene]-4'-yl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
• SMILES: [C-]#[N+]c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)cc3)c1-2
• InChI: InChI=1S/C52H31N3/c1-53-37-29-30-43-47(31-37)52(44-22-9-7-18-40(44)41-19-8-10-23-45(41)52)46-24-12-20-39(50(43)46)34-25-27-36(28-26-34)49-32-48(35-14-3-2-4-15-35)54-51(55-49)42-21-11-16-33-13-5-6-17-38(33)42/h2-32H
• InChIKey: GLCKMSCOCXHUMF-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 30.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.84
LogP ≤ 5	13.19
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]-4'-yl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine?

The IUPAC name of 4-[4-(7'-isocyano-9,9'-spirobi[fluorene]-4'-yl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine (CID 162776169) is 4-[4-(7'-isocyano-9,9'-spirobi[fluorene]-4'-yl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine.

What is the SMILES notation for 4-[4-(7'-isocyano-9,9'-spirobi[fluorene]-4'-yl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine?

The canonical SMILES for 4-[4-(7'-isocyano-9,9'-spirobi[fluorene]-4'-yl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine is [C-]#[N+]c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)cc3)c1-2.

What is the InChIKey of 4-[4-(7'-isocyano-9,9'-spirobi[fluorene]-4'-yl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine?

The InChIKey is GLCKMSCOCXHUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3/c1-53-37-29-30-43-47(31-37)52(44-22-9-7-18-40(44)41-19-8-10-23-45(41)52)46-24-12-20-39(50(43)46)34-25-27-36(28-26-34)49-32-48(35-14-3-2-4-15-35)54-51(55-49)42-21-11-16-33-13-5-6-17-38(33)42/h2-32H.

What are the key properties of 4-[4-(7'-isocyano-9,9'-spirobi[fluorene]-4'-yl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine?

4-[4-(7'-isocyano-9,9'-spirobi[fluorene]-4'-yl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine has a molecular weight of 697.84 g/mol, XLogP of 13.19, 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]-4'-yl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine is sourced from PubChem (CID 162776169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).