About 1-[[9-(dicyanomethylidene)-5-[[2-hydroxy-3-[(4-methoxy-2-methylphenyl)carbamoyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide
1-[[9-(dicyanomethylidene)-5-[[2-hydroxy-3-[(4-methoxy-2-methylphenyl)carbamoyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide (PubChem CID 170841272) has the molecular formula C66H44N10O6
and a molecular weight of 1073.14 g/mol. Its IUPAC name is 1-[[9-(dicyanomethylidene)-5-[[2-hydroxy-3-[(4-methoxy-2-methylphenyl)carbamoyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide.
Molecular Properties
| Compound Name | 1-[[9-(dicyanomethylidene)-5-[[2-hydroxy-3-[(4-methoxy-2-methylphenyl)carbamoyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide |
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| PubChem CID | 170841272 |
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| Molecular Formula | C66H44N10O6 |
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| Molecular Weight | 1073.14 g/mol |
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| Exact Mass | 1072.34 |
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| IUPAC Name | 1-[[9-(dicyanomethylidene)-5-[[2-hydroxy-3-[(4-methoxy-2-methylphenyl)carbamoyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide |
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| SMILES | COc1ccc(NC(=O)c2cc3ccc4c5ccccc5[nH]c4c3c(/N=N/c3ccc4c(c3)C(=C(C#N)C#N)c3cccc(/N=N/c5c(O)c(C(=O)Nc6ccc(OC)cc6C)cc6ccc7c8ccccc8[nH]c7c56)c3-4)c2O)c(C)c1 |
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| InChI | InChI=1S/C66H44N10O6/c1-33-26-39(81-3)19-24-50(33)71-65(79)48-28-35-16-21-44-41-10-5-7-13-52(41)69-59(44)56(35)61(63(48)77)75-73-38-18-23-43-47(30-38)55(37(31-67)32-68)46-12-9-15-54(58(43)46)74-76-62-57-36(17-22-45-42-11-6-8-14-53(42)70-60(45)57)29-49(64(62)78)66(80)72-51-25-20-40(82-4)27-34(51)2/h5-30,69-70,77-78H,1-4H3,(H,71,79)(H,72,80)/b75-73+,76-74+ |
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| InChIKey | IWNNEFOYRQRSSM-SBDKOWOHSA-N |
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| XLogP | 16.47 |
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| TPSA | 245.72 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 82 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
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| MW ≤ 500 | 1073.14 |
| LogP ≤ 5 | 16.47 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Analyze 1-[[9-(dicyanomethylidene)-5-[[2-hydroxy-3-[(4-methoxy-2-methylphenyl)carbamoyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[[9-(dicyanomethylidene)-5-[[2-hydroxy-3-[(4-methoxy-2-methylphenyl)carbamoyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide?
The IUPAC name of 1-[[9-(dicyanomethylidene)-5-[[2-hydroxy-3-[(4-methoxy-2-methylphenyl)carbamoyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide (CID 170841272) is 1-[[9-(dicyanomethylidene)-5-[[2-hydroxy-3-[(4-methoxy-2-methylphenyl)carbamoyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide.
What is the SMILES notation for 1-[[9-(dicyanomethylidene)-5-[[2-hydroxy-3-[(4-methoxy-2-methylphenyl)carbamoyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide?
The canonical SMILES for 1-[[9-(dicyanomethylidene)-5-[[2-hydroxy-3-[(4-methoxy-2-methylphenyl)carbamoyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide is COc1ccc(NC(=O)c2cc3ccc4c5ccccc5[nH]c4c3c(/N=N/c3ccc4c(c3)C(=C(C#N)C#N)c3cccc(/N=N/c5c(O)c(C(=O)Nc6ccc(OC)cc6C)cc6ccc7c8ccccc8[nH]c7c56)c3-4)c2O)c(C)c1.
What is the InChIKey of 1-[[9-(dicyanomethylidene)-5-[[2-hydroxy-3-[(4-methoxy-2-methylphenyl)carbamoyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide?
The InChIKey is IWNNEFOYRQRSSM-SBDKOWOHSA-N. The full InChI is InChI=1S/C66H44N10O6/c1-33-26-39(81-3)19-24-50(33)71-65(79)48-28-35-16-21-44-41-10-5-7-13-52(41)69-59(44)56(35)61(63(48)77)75-73-38-18-23-43-47(30-38)55(37(31-67)32-68)46-12-9-15-54(58(43)46)74-76-62-57-36(17-22-45-42-11-6-8-14-53(42)70-60(45)57)29-49(64(62)78)66(80)72-51-25-20-40(82-4)27-34(51)2/h5-30,69-70,77-78H,1-4H3,(H,71,79)(H,72,80)/b75-73+,76-74+.
What are the key properties of 1-[[9-(dicyanomethylidene)-5-[[2-hydroxy-3-[(4-methoxy-2-methylphenyl)carbamoyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide?
1-[[9-(dicyanomethylidene)-5-[[2-hydroxy-3-[(4-methoxy-2-methylphenyl)carbamoyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide has a molecular weight of 1073.14 g/mol, XLogP of 16.47, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[9-(dicyanomethylidene)-5-[[2-hydroxy-3-[(4-methoxy-2-methylphenyl)carbamoyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide is sourced from PubChem (CID 170841272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).