4-(1,10-phenanthrolin-2-ylamino)benzonitrile

C₁₉H₁₂N₄ — CID 166633042

About 4-(1,10-phenanthrolin-2-ylamino)benzonitrile

4-(1,10-phenanthrolin-2-ylamino)benzonitrile (PubChem CID 166633042) has the molecular formula C₁₉H₁₂N₄ and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-(1,10-phenanthrolin-2-ylamino)benzonitrile.

Molecular Properties

• Compound Name: 4-(1,10-phenanthrolin-2-ylamino)benzonitrile
• PubChem CID: 166633042
• Molecular Formula: C₁₉H₁₂N₄
• Molecular Weight: 296.33 g/mol
• Exact Mass: 296.11
• IUPAC Name: 4-(1,10-phenanthrolin-2-ylamino)benzonitrile
• SMILES: N#Cc1ccc(Nc2ccc3ccc4cccnc4c3n2)cc1
• InChI: InChI=1S/C19H12N4/c20-12-13-3-8-16(9-4-13)22-17-10-7-15-6-5-14-2-1-11-21-18(14)19(15)23-17/h1-11H,(H,22,23)
• InChIKey: TZSYURVANJBZCA-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.33
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
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 4-(1,10-phenanthrolin-2-ylamino)benzonitrile?

The IUPAC name of 4-(1,10-phenanthrolin-2-ylamino)benzonitrile (CID 166633042) is 4-(1,10-phenanthrolin-2-ylamino)benzonitrile.

What is the SMILES notation for 4-(1,10-phenanthrolin-2-ylamino)benzonitrile?

The canonical SMILES for 4-(1,10-phenanthrolin-2-ylamino)benzonitrile is N#Cc1ccc(Nc2ccc3ccc4cccnc4c3n2)cc1.

What is the InChIKey of 4-(1,10-phenanthrolin-2-ylamino)benzonitrile?

The InChIKey is TZSYURVANJBZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4/c20-12-13-3-8-16(9-4-13)22-17-10-7-15-6-5-14-2-1-11-21-18(14)19(15)23-17/h1-11H,(H,22,23).

What are the key properties of 4-(1,10-phenanthrolin-2-ylamino)benzonitrile?

4-(1,10-phenanthrolin-2-ylamino)benzonitrile has a molecular weight of 296.33 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,10-phenanthrolin-2-ylamino)benzonitrile is sourced from PubChem (CID 166633042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166633042 — identifiers, structure, computed properties (public domain)

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