2,5-bis[4-(4-pentylphenyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile

C₄₂H₃₉N₉ — CID 155560568

About 2,5-bis[4-(4-pentylphenyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile

2,5-bis[4-(4-pentylphenyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile (PubChem CID 155560568) has the molecular formula C₄₂H₃₉N₉ and a molecular weight of 669.84 g/mol. Its IUPAC name is 2,5-bis[4-(4-pentylphenyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 2,5-bis[4-(4-pentylphenyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile
• PubChem CID: 155560568
• Molecular Formula: C₄₂H₃₉N₉
• Molecular Weight: 669.84 g/mol
• Exact Mass: 669.33
• IUPAC Name: 2,5-bis[4-(4-pentylphenyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile
• SMILES: CCCCCc1ccc(-c2cn(-c3ccc4c(-n5cc(-c6ccc(CCCCC)cc6)nn5)c(C#N)c5nc6ccccc6n5c4c3)nn2)cc1
• InChI: InChI=1S/C42H39N9/c1-3-5-7-11-29-15-19-31(20-16-29)37-27-49(47-45-37)33-23-24-34-40(25-33)51-39-14-10-9-13-36(39)44-42(51)35(26-43)41(34)50-28-38(46-48-50)32-21-17-30(18-22-32)12-8-6-4-2/h9-10,13-25,27-28H,3-8,11-12H2,1-2H3
• InChIKey: KBJUEFIMFBKSSJ-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 102.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.84
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(4-pentylphenyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile?

The IUPAC name of 2,5-bis[4-(4-pentylphenyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile (CID 155560568) is 2,5-bis[4-(4-pentylphenyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile.

What is the SMILES notation for 2,5-bis[4-(4-pentylphenyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile?

The canonical SMILES for 2,5-bis[4-(4-pentylphenyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile is CCCCCc1ccc(-c2cn(-c3ccc4c(-n5cc(-c6ccc(CCCCC)cc6)nn5)c(C#N)c5nc6ccccc6n5c4c3)nn2)cc1.

What is the InChIKey of 2,5-bis[4-(4-pentylphenyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile?

The InChIKey is KBJUEFIMFBKSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N9/c1-3-5-7-11-29-15-19-31(20-16-29)37-27-49(47-45-37)33-23-24-34-40(25-33)51-39-14-10-9-13-36(39)44-42(51)35(26-43)41(34)50-28-38(46-48-50)32-21-17-30(18-22-32)12-8-6-4-2/h9-10,13-25,27-28H,3-8,11-12H2,1-2H3.

What are the key properties of 2,5-bis[4-(4-pentylphenyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile?

2,5-bis[4-(4-pentylphenyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile has a molecular weight of 669.84 g/mol, XLogP of 9.47, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis[4-(4-pentylphenyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile is sourced from PubChem (CID 155560568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155560568 — identifiers, structure, computed properties (public domain)

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