4-isocyano-2-[3-(9-phenylspiro[benzo[c]fluorene-7,9'-fluorene]-5-yl)phenyl]pyridine

C47H28N2 — CID 140769404

About 4-isocyano-2-[3-(9-phenylspiro[benzo[c]fluorene-7,9'-fluorene]-5-yl)phenyl]pyridine

4-isocyano-2-[3-(9-phenylspiro[benzo[c]fluorene-7,9'-fluorene]-5-yl)phenyl]pyridine (PubChem CID 140769404) has the molecular formula C47H28N2 and a molecular weight of 620.76 g/mol. Its IUPAC name is 4-isocyano-2-[3-(9-phenylspiro[benzo[c]fluorene-7,9'-fluorene]-5-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: 4-isocyano-2-[3-(9-phenylspiro[benzo[c]fluorene-7,9'-fluorene]-5-yl)phenyl]pyridine
• PubChem CID: 140769404
• Molecular Formula: C47H28N2
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.23
• IUPAC Name: 4-isocyano-2-[3-(9-phenylspiro[benzo[c]fluorene-7,9'-fluorene]-5-yl)phenyl]pyridine
• SMILES: [C-]#[N+]c1ccnc(-c2cccc(-c3cc4c(c5ccccc35)-c3ccc(-c5ccccc5)cc3C43c4ccccc4-c4ccccc43)c2)c1
• InChI: InChI=1S/C47H28N2/c1-48-34-24-25-49-45(28-34)33-15-11-14-32(26-33)40-29-44-46(38-19-6-5-16-35(38)40)39-23-22-31(30-12-3-2-4-13-30)27-43(39)47(44)41-20-9-7-17-36(41)37-18-8-10-21-42(37)47/h2-29H
• InChIKey: XQRVNRSYAWCAGM-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 4-isocyano-2-[3-(9-phenylspiro[benzo[c]fluorene-7,9'-fluorene]-5-yl)phenyl]pyridine?

The IUPAC name of 4-isocyano-2-[3-(9-phenylspiro[benzo[c]fluorene-7,9'-fluorene]-5-yl)phenyl]pyridine (CID 140769404) is 4-isocyano-2-[3-(9-phenylspiro[benzo[c]fluorene-7,9'-fluorene]-5-yl)phenyl]pyridine.

What is the SMILES notation for 4-isocyano-2-[3-(9-phenylspiro[benzo[c]fluorene-7,9'-fluorene]-5-yl)phenyl]pyridine?

The canonical SMILES for 4-isocyano-2-[3-(9-phenylspiro[benzo[c]fluorene-7,9'-fluorene]-5-yl)phenyl]pyridine is [C-]#[N+]c1ccnc(-c2cccc(-c3cc4c(c5ccccc35)-c3ccc(-c5ccccc5)cc3C43c4ccccc4-c4ccccc43)c2)c1.

What is the InChIKey of 4-isocyano-2-[3-(9-phenylspiro[benzo[c]fluorene-7,9'-fluorene]-5-yl)phenyl]pyridine?

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

What are the key properties of 4-isocyano-2-[3-(9-phenylspiro[benzo[c]fluorene-7,9'-fluorene]-5-yl)phenyl]pyridine?

4-isocyano-2-[3-(9-phenylspiro[benzo[c]fluorene-7,9'-fluorene]-5-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 4-isocyano-2-[3-(9-phenylspiro[benzo[c]fluorene-7,9'-fluorene]-5-yl)phenyl]pyridine is sourced from PubChem (CID 140769404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).