About 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline
5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline (PubChem CID 90086780) has the molecular formula C64H40N6
and a molecular weight of 893.07 g/mol. Its IUPAC name is 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline.
Molecular Properties
| Compound Name | 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline |
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| PubChem CID | 90086780 |
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| Molecular Formula | C64H40N6 |
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| Molecular Weight | 893.07 g/mol |
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| Exact Mass | 892.33 |
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| IUPAC Name | 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline |
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| SMILES | c1ccc2c(c1)nc1c3ccccc3c(-c3ccc(C(c4ccc(-c5cn6c7ccccc7nc6c6ccccc56)cc4)c4ccc(-c5cn6c7ccccc7nc6c6ccccc56)cc4)cc3)cn21 |
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| InChI | InChI=1S/C64H40N6/c1-4-16-49-46(13-1)52(37-68-58-22-10-7-19-55(58)65-62(49)68)40-25-31-43(32-26-40)61(44-33-27-41(28-34-44)53-38-69-59-23-11-8-20-56(59)66-63(69)50-17-5-2-14-47(50)53)45-35-29-42(30-36-45)54-39-70-60-24-12-9-21-57(60)67-64(70)51-18-6-3-15-48(51)54/h1-39,61H |
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| InChIKey | PANMIUVPFONEGT-UHFFFAOYSA-N |
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| XLogP | 15.73 |
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| TPSA | 51.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 70 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 893.07 |
| LogP ≤ 5 | 15.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline?
The IUPAC name of 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline (CID 90086780) is 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline.
What is the SMILES notation for 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline?
The canonical SMILES for 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline is c1ccc2c(c1)nc1c3ccccc3c(-c3ccc(C(c4ccc(-c5cn6c7ccccc7nc6c6ccccc56)cc4)c4ccc(-c5cn6c7ccccc7nc6c6ccccc56)cc4)cc3)cn21.
What is the InChIKey of 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline?
The InChIKey is PANMIUVPFONEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N6/c1-4-16-49-46(13-1)52(37-68-58-22-10-7-19-55(58)65-62(49)68)40-25-31-43(32-26-40)61(44-33-27-41(28-34-44)53-38-69-59-23-11-8-20-56(59)66-63(69)50-17-5-2-14-47(50)53)45-35-29-42(30-36-45)54-39-70-60-24-12-9-21-57(60)67-64(70)51-18-6-3-15-48(51)54/h1-39,61H.
What are the key properties of 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline?
5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline has a molecular weight of 893.07 g/mol, XLogP of 15.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline is sourced from PubChem (CID 90086780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).