About 9-[5-(2-carbazol-9-yl-6-methylphenoxy)-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole
9-[5-(2-carbazol-9-yl-6-methylphenoxy)-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole (PubChem CID 58722672) has the molecular formula C50H36N3O2+
and a molecular weight of 710.86 g/mol. Its IUPAC name is 9-[5-(2-carbazol-9-yl-6-methylphenoxy)-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole.
Molecular Properties
| Compound Name | 9-[5-(2-carbazol-9-yl-6-methylphenoxy)-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole |
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| PubChem CID | 58722672 |
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| Molecular Formula | C50H36N3O2+ |
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| Molecular Weight | 710.86 g/mol |
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| Exact Mass | 710.28 |
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| IUPAC Name | 9-[5-(2-carbazol-9-yl-6-methylphenoxy)-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole |
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| SMILES | Cc1cccc(-n2c3ccccc3c3ccccc32)c1Oc1cc(C)c(Oc2ccc3c(c2)-c2cccc[n+]2C3)c(-n2c3ccccc3c3ccccc32)c1 |
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| InChI | InChI=1S/C50H36N3O2/c1-32-14-13-24-47(52-43-20-7-3-15-37(43)38-16-4-8-21-44(38)52)49(32)55-36-28-33(2)50(54-35-26-25-34-31-51-27-12-11-19-42(51)41(34)29-35)48(30-36)53-45-22-9-5-17-39(45)40-18-6-10-23-46(40)53/h3-30H,31H2,1-2H3/q+1 |
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| InChIKey | ROIUYAQYXONKIN-UHFFFAOYSA-N |
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| XLogP | 12.40 |
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| TPSA | 32.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 710.86 |
| LogP ≤ 5 | 12.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 9-[5-(2-carbazol-9-yl-6-methylphenoxy)-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole?
The IUPAC name of 9-[5-(2-carbazol-9-yl-6-methylphenoxy)-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole (CID 58722672) is 9-[5-(2-carbazol-9-yl-6-methylphenoxy)-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole.
What is the SMILES notation for 9-[5-(2-carbazol-9-yl-6-methylphenoxy)-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole?
The canonical SMILES for 9-[5-(2-carbazol-9-yl-6-methylphenoxy)-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole is Cc1cccc(-n2c3ccccc3c3ccccc32)c1Oc1cc(C)c(Oc2ccc3c(c2)-c2cccc[n+]2C3)c(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-[5-(2-carbazol-9-yl-6-methylphenoxy)-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole?
The InChIKey is ROIUYAQYXONKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N3O2/c1-32-14-13-24-47(52-43-20-7-3-15-37(43)38-16-4-8-21-44(38)52)49(32)55-36-28-33(2)50(54-35-26-25-34-31-51-27-12-11-19-42(51)41(34)29-35)48(30-36)53-45-22-9-5-17-39(45)40-18-6-10-23-46(40)53/h3-30H,31H2,1-2H3/q+1.
What are the key properties of 9-[5-(2-carbazol-9-yl-6-methylphenoxy)-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole?
9-[5-(2-carbazol-9-yl-6-methylphenoxy)-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole has a molecular weight of 710.86 g/mol, XLogP of 12.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(2-carbazol-9-yl-6-methylphenoxy)-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole is sourced from PubChem (CID 58722672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).