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

C42H39N9 — CID 155560568

IUPAC2,5-bis[4-(4-pentylphenyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile
SMILESCCCCCc1ccc(-c2cn(-c3ccc4c(-n5cc(-c6ccc(CCCCC)cc6)nn5)c(C#N)c5nc6ccccc6n5c4c3)nn2)cc1
InChIInChI=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
InChIKeyKBJUEFIMFBKSSJ-UHFFFAOYSA-N
MW669.84 g/mol
LogP9.47
Rot. Bonds12

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 Name2,5-bis[4-(4-pentylphenyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile
PubChem CID155560568
Molecular FormulaC42H39N9
Molecular Weight669.84 g/mol
Exact Mass669.33
IUPAC Name2,5-bis[4-(4-pentylphenyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile
SMILESCCCCCc1ccc(-c2cn(-c3ccc4c(-n5cc(-c6ccc(CCCCC)cc6)nn5)c(C#N)c5nc6ccccc6n5c4c3)nn2)cc1
InChIInChI=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
InChIKeyKBJUEFIMFBKSSJ-UHFFFAOYSA-N
XLogP9.47
TPSA102.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.84
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).