About 5-methyl-2-[3-[3-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
5-methyl-2-[3-[3-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 123271128) has the molecular formula C46H31N7
and a molecular weight of 681.80 g/mol. Its IUPAC name is 5-methyl-2-[3-[3-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole.
Molecular Properties
| Compound Name | 5-methyl-2-[3-[3-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole |
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| PubChem CID | 123271128 |
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| Molecular Formula | C46H31N7 |
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| Molecular Weight | 681.80 g/mol |
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| Exact Mass | 681.26 |
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| IUPAC Name | 5-methyl-2-[3-[3-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole |
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| SMILES | Cn1c2ccc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)n6c8ccccc8nc6n7C)ccc54)c3)cc2n2c3ccccc3nc12 |
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| InChI | InChI=1S/C46H31N7/c1-49-41-22-19-30(26-43(41)52-39-16-7-4-13-35(39)47-45(49)52)28-10-9-11-32(24-28)51-37-15-6-3-12-33(37)34-25-29(18-21-38(34)51)31-20-23-42-44(27-31)53-40-17-8-5-14-36(40)48-46(53)50(42)2/h3-27H,1-2H3 |
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| InChIKey | QDRUKVCVVPNPQZ-UHFFFAOYSA-N |
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| XLogP | 10.70 |
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| TPSA | 49.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 681.80 |
| LogP ≤ 5 | 10.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-methyl-2-[3-[3-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 5-methyl-2-[3-[3-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole (CID 123271128) is 5-methyl-2-[3-[3-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 5-methyl-2-[3-[3-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 5-methyl-2-[3-[3-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole is Cn1c2ccc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)n6c8ccccc8nc6n7C)ccc54)c3)cc2n2c3ccccc3nc12.
What is the InChIKey of 5-methyl-2-[3-[3-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole?
The InChIKey is QDRUKVCVVPNPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N7/c1-49-41-22-19-30(26-43(41)52-39-16-7-4-13-35(39)47-45(49)52)28-10-9-11-32(24-28)51-37-15-6-3-12-33(37)34-25-29(18-21-38(34)51)31-20-23-42-44(27-31)53-40-17-8-5-14-36(40)48-46(53)50(42)2/h3-27H,1-2H3.
What are the key properties of 5-methyl-2-[3-[3-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole?
5-methyl-2-[3-[3-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 681.80 g/mol, XLogP of 10.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-[3-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 123271128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).