About (2Z)-2-[2-[(E)-(7-benzo[b][1]benzazepin-11-yl-4-methylchromen-2-ylidene)methyl]-6-methylpyran-4-ylidene]propanenitrile
(2Z)-2-[2-[(E)-(7-benzo[b][1]benzazepin-11-yl-4-methylchromen-2-ylidene)methyl]-6-methylpyran-4-ylidene]propanenitrile (PubChem CID 157056886) has the molecular formula C34H26N2O2
and a molecular weight of 494.59 g/mol. Its IUPAC name is (2Z)-2-[2-[(E)-(7-benzo[b][1]benzazepin-11-yl-4-methylchromen-2-ylidene)methyl]-6-methylpyran-4-ylidene]propanenitrile.
Molecular Properties
| Compound Name | (2Z)-2-[2-[(E)-(7-benzo[b][1]benzazepin-11-yl-4-methylchromen-2-ylidene)methyl]-6-methylpyran-4-ylidene]propanenitrile |
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| PubChem CID | 157056886 |
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| Molecular Formula | C34H26N2O2 |
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| Molecular Weight | 494.59 g/mol |
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| Exact Mass | 494.20 |
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| IUPAC Name | (2Z)-2-[2-[(E)-(7-benzo[b][1]benzazepin-11-yl-4-methylchromen-2-ylidene)methyl]-6-methylpyran-4-ylidene]propanenitrile |
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| SMILES | CC1=C/C(=C(\C)C#N)C=C(/C=C2\C=C(C)c3ccc(N4c5ccccc5C=Cc5ccccc54)cc3O2)O1 |
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| InChI | InChI=1S/C34H26N2O2/c1-22-16-29(20-30-18-27(23(2)21-35)17-24(3)37-30)38-34-19-28(14-15-31(22)34)36-32-10-6-4-8-25(32)12-13-26-9-5-7-11-33(26)36/h4-20H,1-3H3/b27-23-,29-20+ |
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| InChIKey | LCGJYQORKJHRCJ-KZNKPPDNSA-N |
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| XLogP | 8.98 |
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| TPSA | 45.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.59 |
| LogP ≤ 5 | 8.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-2-[2-[(E)-(7-benzo[b][1]benzazepin-11-yl-4-methylchromen-2-ylidene)methyl]-6-methylpyran-4-ylidene]propanenitrile?
The IUPAC name of (2Z)-2-[2-[(E)-(7-benzo[b][1]benzazepin-11-yl-4-methylchromen-2-ylidene)methyl]-6-methylpyran-4-ylidene]propanenitrile (CID 157056886) is (2Z)-2-[2-[(E)-(7-benzo[b][1]benzazepin-11-yl-4-methylchromen-2-ylidene)methyl]-6-methylpyran-4-ylidene]propanenitrile.
What is the SMILES notation for (2Z)-2-[2-[(E)-(7-benzo[b][1]benzazepin-11-yl-4-methylchromen-2-ylidene)methyl]-6-methylpyran-4-ylidene]propanenitrile?
The canonical SMILES for (2Z)-2-[2-[(E)-(7-benzo[b][1]benzazepin-11-yl-4-methylchromen-2-ylidene)methyl]-6-methylpyran-4-ylidene]propanenitrile is CC1=C/C(=C(\C)C#N)C=C(/C=C2\C=C(C)c3ccc(N4c5ccccc5C=Cc5ccccc54)cc3O2)O1.
What is the InChIKey of (2Z)-2-[2-[(E)-(7-benzo[b][1]benzazepin-11-yl-4-methylchromen-2-ylidene)methyl]-6-methylpyran-4-ylidene]propanenitrile?
The InChIKey is LCGJYQORKJHRCJ-KZNKPPDNSA-N. The full InChI is InChI=1S/C34H26N2O2/c1-22-16-29(20-30-18-27(23(2)21-35)17-24(3)37-30)38-34-19-28(14-15-31(22)34)36-32-10-6-4-8-25(32)12-13-26-9-5-7-11-33(26)36/h4-20H,1-3H3/b27-23-,29-20+.
What are the key properties of (2Z)-2-[2-[(E)-(7-benzo[b][1]benzazepin-11-yl-4-methylchromen-2-ylidene)methyl]-6-methylpyran-4-ylidene]propanenitrile?
(2Z)-2-[2-[(E)-(7-benzo[b][1]benzazepin-11-yl-4-methylchromen-2-ylidene)methyl]-6-methylpyran-4-ylidene]propanenitrile has a molecular weight of 494.59 g/mol, XLogP of 8.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[(E)-(7-benzo[b][1]benzazepin-11-yl-4-methylchromen-2-ylidene)methyl]-6-methylpyran-4-ylidene]propanenitrile is sourced from PubChem (CID 157056886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).