2-[2'-(1,9-phenanthrolin-8-yl)-9,9'-spirobi[fluorene]-2-yl]-1,10-phenanthroline

C49H28N4 — CID 58789519

About 2-[2'-(1,9-phenanthrolin-8-yl)-9,9'-spirobi[fluorene]-2-yl]-1,10-phenanthroline

2-[2'-(1,9-phenanthrolin-8-yl)-9,9'-spirobi[fluorene]-2-yl]-1,10-phenanthroline (PubChem CID 58789519) has the molecular formula C49H28N4 and a molecular weight of 672.79 g/mol. Its IUPAC name is 2-[2'-(1,9-phenanthrolin-8-yl)-9,9'-spirobi[fluorene]-2-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[2'-(1,9-phenanthrolin-8-yl)-9,9'-spirobi[fluorene]-2-yl]-1,10-phenanthroline
• PubChem CID: 58789519
• Molecular Formula: C49H28N4
• Molecular Weight: 672.79 g/mol
• Exact Mass: 672.23
• IUPAC Name: 2-[2'-(1,9-phenanthrolin-8-yl)-9,9'-spirobi[fluorene]-2-yl]-1,10-phenanthroline
• SMILES: c1ccc2c(c1)-c1ccc(-c3cc4ccc5cccnc5c4cn3)cc1C21c2ccccc2-c2ccc(-c3ccc4ccc5cccnc5c4n3)cc21
• InChI: InChI=1S/C49H28N4/c1-3-11-40-35(9-1)37-20-17-33(44-22-19-31-14-13-30-8-6-24-51-47(30)48(31)53-44)25-42(37)49(40)41-12-4-2-10-36(41)38-21-18-34(26-43(38)49)45-27-32-16-15-29-7-5-23-50-46(29)39(32)28-52-45/h1-28H
• InChIKey: ZQGIBGHVXNOUOV-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.79
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2'-(1,9-phenanthrolin-8-yl)-9,9'-spirobi[fluorene]-2-yl]-1,10-phenanthroline?

The IUPAC name of 2-[2'-(1,9-phenanthrolin-8-yl)-9,9'-spirobi[fluorene]-2-yl]-1,10-phenanthroline (CID 58789519) is 2-[2'-(1,9-phenanthrolin-8-yl)-9,9'-spirobi[fluorene]-2-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[2'-(1,9-phenanthrolin-8-yl)-9,9'-spirobi[fluorene]-2-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[2'-(1,9-phenanthrolin-8-yl)-9,9'-spirobi[fluorene]-2-yl]-1,10-phenanthroline is c1ccc2c(c1)-c1ccc(-c3cc4ccc5cccnc5c4cn3)cc1C21c2ccccc2-c2ccc(-c3ccc4ccc5cccnc5c4n3)cc21.

What is the InChIKey of 2-[2'-(1,9-phenanthrolin-8-yl)-9,9'-spirobi[fluorene]-2-yl]-1,10-phenanthroline?

The InChIKey is ZQGIBGHVXNOUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4/c1-3-11-40-35(9-1)37-20-17-33(44-22-19-31-14-13-30-8-6-24-51-47(30)48(31)53-44)25-42(37)49(40)41-12-4-2-10-36(41)38-21-18-34(26-43(38)49)45-27-32-16-15-29-7-5-23-50-46(29)39(32)28-52-45/h1-28H.

What are the key properties of 2-[2'-(1,9-phenanthrolin-8-yl)-9,9'-spirobi[fluorene]-2-yl]-1,10-phenanthroline?

2-[2'-(1,9-phenanthrolin-8-yl)-9,9'-spirobi[fluorene]-2-yl]-1,10-phenanthroline has a molecular weight of 672.79 g/mol, XLogP of 11.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2'-(1,9-phenanthrolin-8-yl)-9,9'-spirobi[fluorene]-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 58789519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).