3-isocyano-5-[3-(5-phenylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)phenyl]pyridine

C47H28N2 — CID 140769113

About 3-isocyano-5-[3-(5-phenylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)phenyl]pyridine

3-isocyano-5-[3-(5-phenylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)phenyl]pyridine (PubChem CID 140769113) has the molecular formula C47H28N2 and a molecular weight of 620.76 g/mol. Its IUPAC name is 3-isocyano-5-[3-(5-phenylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: 3-isocyano-5-[3-(5-phenylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)phenyl]pyridine
• PubChem CID: 140769113
• Molecular Formula: C47H28N2
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.23
• IUPAC Name: 3-isocyano-5-[3-(5-phenylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)phenyl]pyridine
• SMILES: [C-]#[N+]c1cncc(-c2cccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5ccccc5)c5ccccc5c3-4)c2)c1
• InChI: InChI=1S/C47H28N2/c1-48-35-25-34(28-49-29-35)32-15-11-14-31(24-32)33-22-23-40-44(26-33)47(42-20-9-7-17-37(42)38-18-8-10-21-43(38)47)45-27-41(30-12-3-2-4-13-30)36-16-5-6-19-39(36)46(40)45/h2-29H
• InChIKey: ZQRAWSBHUNPRMP-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 17.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-5-[3-(5-phenylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)phenyl]pyridine?

The IUPAC name of 3-isocyano-5-[3-(5-phenylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)phenyl]pyridine (CID 140769113) is 3-isocyano-5-[3-(5-phenylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)phenyl]pyridine.

What is the SMILES notation for 3-isocyano-5-[3-(5-phenylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)phenyl]pyridine?

The canonical SMILES for 3-isocyano-5-[3-(5-phenylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)phenyl]pyridine is [C-]#[N+]c1cncc(-c2cccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5ccccc5)c5ccccc5c3-4)c2)c1.

What is the InChIKey of 3-isocyano-5-[3-(5-phenylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)phenyl]pyridine?

The InChIKey is ZQRAWSBHUNPRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2/c1-48-35-25-34(28-49-29-35)32-15-11-14-31(24-32)33-22-23-40-44(26-33)47(42-20-9-7-17-37(42)38-18-8-10-21-43(38)47)45-27-41(30-12-3-2-4-13-30)36-16-5-6-19-39(36)46(40)45/h2-29H.

What are the key properties of 3-isocyano-5-[3-(5-phenylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)phenyl]pyridine?

3-isocyano-5-[3-(5-phenylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)phenyl]pyridine has a molecular weight of 620.76 g/mol, XLogP of 12.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyano-5-[3-(5-phenylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)phenyl]pyridine is sourced from PubChem (CID 140769113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).