About (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile
(2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 59523087) has the molecular formula C26H22N4
and a molecular weight of 390.49 g/mol. Its IUPAC name is (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile.
Molecular Properties
| Compound Name | (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile |
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| PubChem CID | 59523087 |
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| Molecular Formula | C26H22N4 |
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| Molecular Weight | 390.49 g/mol |
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| Exact Mass | 390.18 |
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| IUPAC Name | (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile |
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| SMILES | [C-]#[N+]/C(C#N)=C1/C(C(C)(C)C)=Cc2cc3c(cc21)C=C(C(C)(C)C)/C3=C(/C#N)[N+]#[C-] |
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| InChI | InChI=1S/C26H22N4/c1-25(2,3)19-11-15-9-18-16(10-17(15)23(19)21(13-27)29-7)12-20(26(4,5)6)24(18)22(14-28)30-8/h9-12H,1-6H3/b23-21-,24-22+ |
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| InChIKey | VBJGIUKQGNTIJY-MMUCEYJRSA-N |
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| XLogP | 6.88 |
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| TPSA | 56.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 390.49 |
| LogP ≤ 5 | 6.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile (CID 59523087) is (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/C(C(C)(C)C)=Cc2cc3c(cc21)C=C(C(C)(C)C)/C3=C(/C#N)[N+]#[C-].
What is the InChIKey of (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is VBJGIUKQGNTIJY-MMUCEYJRSA-N. The full InChI is InChI=1S/C26H22N4/c1-25(2,3)19-11-15-9-18-16(10-17(15)23(19)21(13-27)29-7)12-20(26(4,5)6)24(18)22(14-28)30-8/h9-12H,1-6H3/b23-21-,24-22+.
What are the key properties of (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 390.49 g/mol, XLogP of 6.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 59523087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).