4-(furan-3-yl)-1H-benzimidazole;pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne

C56H12N2O — CID 160840351

IUPAC4-(furan-3-yl)-1H-benzimidazole;pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.c1cc(-c2ccoc2)c2nc[nH]c2c1
InChIInChI=1S/C45H4.C11H8N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-9(8-4-5-14-6-8)11-10(3-1)12-7-13-11/h1H,2H3;1-7H,(H,12,13)
InChIKeySHYHVOUTWVYQEC-UHFFFAOYSA-N
MW728.73 g/mol
LogP3.53
Rot. Bonds1

About 4-(furan-3-yl)-1H-benzimidazole;pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne

4-(furan-3-yl)-1H-benzimidazole;pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne (PubChem CID 160840351) has the molecular formula C56H12N2O and a molecular weight of 728.73 g/mol. Its IUPAC name is 4-(furan-3-yl)-1H-benzimidazole;pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne.

Molecular Properties

Compound Name4-(furan-3-yl)-1H-benzimidazole;pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne
PubChem CID160840351
Molecular FormulaC56H12N2O
Molecular Weight728.73 g/mol
Exact Mass728.09
IUPAC Name4-(furan-3-yl)-1H-benzimidazole;pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.c1cc(-c2ccoc2)c2nc[nH]c2c1
InChIInChI=1S/C45H4.C11H8N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-9(8-4-5-14-6-8)11-10(3-1)12-7-13-11/h1H,2H3;1-7H,(H,12,13)
InChIKeySHYHVOUTWVYQEC-UHFFFAOYSA-N
XLogP3.53
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.73
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(furan-3-yl)-1H-benzimidazole;pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-3-yl)-1H-benzimidazole;pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne?
The IUPAC name of 4-(furan-3-yl)-1H-benzimidazole;pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne (CID 160840351) is 4-(furan-3-yl)-1H-benzimidazole;pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne.
What is the SMILES notation for 4-(furan-3-yl)-1H-benzimidazole;pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne?
The canonical SMILES for 4-(furan-3-yl)-1H-benzimidazole;pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.c1cc(-c2ccoc2)c2nc[nH]c2c1.
What is the InChIKey of 4-(furan-3-yl)-1H-benzimidazole;pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne?
The InChIKey is SHYHVOUTWVYQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H4.C11H8N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-9(8-4-5-14-6-8)11-10(3-1)12-7-13-11/h1H,2H3;1-7H,(H,12,13).
What are the key properties of 4-(furan-3-yl)-1H-benzimidazole;pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne?
4-(furan-3-yl)-1H-benzimidazole;pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne has a molecular weight of 728.73 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-3-yl)-1H-benzimidazole;pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne is sourced from PubChem (CID 160840351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).