3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile

C50H29N3O — CID 146266520

About 3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile

3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile (PubChem CID 146266520) has the molecular formula C50H29N3O and a molecular weight of 687.80 g/mol. Its IUPAC name is 3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile
• PubChem CID: 146266520
• Molecular Formula: C50H29N3O
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.23
• IUPAC Name: 3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc3ccc4ccc(-c5cccc(-c6cccc7c6Oc6ccccc6C76c7ccccc7-c7ccccc76)c5)nc4c3n2)c1
• InChI: InChI=1S/C50H29N3O/c51-30-31-10-7-12-35(28-31)44-26-24-32-22-23-33-25-27-45(53-48(33)47(32)52-44)36-13-8-11-34(29-36)37-16-9-20-43-49(37)54-46-21-6-5-19-42(46)50(43)40-17-3-1-14-38(40)39-15-2-4-18-41(39)50/h1-29H
• InChIKey: KPKRVVGETWARBE-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 58.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.80
LogP ≤ 5	12.12
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 3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile?

The IUPAC name of 3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile (CID 146266520) is 3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile.

What is the SMILES notation for 3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile?

The canonical SMILES for 3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile is N#Cc1cccc(-c2ccc3ccc4ccc(-c5cccc(-c6cccc7c6Oc6ccccc6C76c7ccccc7-c7ccccc76)c5)nc4c3n2)c1.

What is the InChIKey of 3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile?

The InChIKey is KPKRVVGETWARBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3O/c51-30-31-10-7-12-35(28-31)44-26-24-32-22-23-33-25-27-45(53-48(33)47(32)52-44)36-13-8-11-34(29-36)37-16-9-20-43-49(37)54-46-21-6-5-19-42(46)50(43)40-17-3-1-14-38(40)39-15-2-4-18-41(39)50/h1-29H.

What are the key properties of 3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile?

3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile has a molecular weight of 687.80 g/mol, XLogP of 12.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile is sourced from PubChem (CID 146266520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).