About N'-[2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzenecarboximidamide
N'-[2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzenecarboximidamide (PubChem CID 144595978) has the molecular formula C45H32F2N4O
and a molecular weight of 682.77 g/mol. Its IUPAC name is N'-[2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzenecarboximidamide.
Molecular Properties
| Compound Name | N'-[2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzenecarboximidamide |
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| PubChem CID | 144595978 |
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| Molecular Formula | C45H32F2N4O |
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| Molecular Weight | 682.77 g/mol |
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| Exact Mass | 682.25 |
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| IUPAC Name | N'-[2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzenecarboximidamide |
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| SMILES | N/C(=N\C(COc1ccc(F)cc1)c1ccc(F)cc1)c1ccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccccc5)c4c32)cc1 |
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| InChI | InChI=1S/C45H32F2N4O/c46-31-18-14-29(15-19-31)40(28-52-35-24-20-32(47)21-25-35)49-45(48)30-16-22-34(23-17-30)51-42-13-7-5-11-37(42)39-27-26-38-36-10-4-6-12-41(36)50(43(38)44(39)51)33-8-2-1-3-9-33/h1-27,40H,28H2,(H2,48,49) |
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| InChIKey | MUSWPACNVYFUGD-UHFFFAOYSA-N |
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| XLogP | 10.68 |
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| TPSA | 57.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 682.77 |
| LogP ≤ 5 | 10.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzenecarboximidamide?
The IUPAC name of N'-[2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzenecarboximidamide (CID 144595978) is N'-[2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzenecarboximidamide.
What is the SMILES notation for N'-[2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzenecarboximidamide?
The canonical SMILES for N'-[2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzenecarboximidamide is N/C(=N\C(COc1ccc(F)cc1)c1ccc(F)cc1)c1ccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccccc5)c4c32)cc1.
What is the InChIKey of N'-[2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzenecarboximidamide?
The InChIKey is MUSWPACNVYFUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32F2N4O/c46-31-18-14-29(15-19-31)40(28-52-35-24-20-32(47)21-25-35)49-45(48)30-16-22-34(23-17-30)51-42-13-7-5-11-37(42)39-27-26-38-36-10-4-6-12-41(36)50(43(38)44(39)51)33-8-2-1-3-9-33/h1-27,40H,28H2,(H2,48,49).
What are the key properties of N'-[2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzenecarboximidamide?
N'-[2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzenecarboximidamide has a molecular weight of 682.77 g/mol, XLogP of 10.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzenecarboximidamide is sourced from PubChem (CID 144595978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).