About 2-[2,7-bis(2-methoxyethoxy)-10-phenylspiro[acridine-9,10'-anthracene]-9'-ylidene]-2-isocyanoacetonitrile
2-[2,7-bis(2-methoxyethoxy)-10-phenylspiro[acridine-9,10'-anthracene]-9'-ylidene]-2-isocyanoacetonitrile (PubChem CID 140827109) has the molecular formula C41H33N3O4
and a molecular weight of 631.73 g/mol. Its IUPAC name is 2-[2,7-bis(2-methoxyethoxy)-10-phenylspiro[acridine-9,10'-anthracene]-9'-ylidene]-2-isocyanoacetonitrile.
Molecular Properties
| Compound Name | 2-[2,7-bis(2-methoxyethoxy)-10-phenylspiro[acridine-9,10'-anthracene]-9'-ylidene]-2-isocyanoacetonitrile |
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| PubChem CID | 140827109 |
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| Molecular Formula | C41H33N3O4 |
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| Molecular Weight | 631.73 g/mol |
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| Exact Mass | 631.25 |
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| IUPAC Name | 2-[2,7-bis(2-methoxyethoxy)-10-phenylspiro[acridine-9,10'-anthracene]-9'-ylidene]-2-isocyanoacetonitrile |
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| SMILES | [C-]#[N+]C(C#N)=C1c2ccccc2C2(c3ccccc31)c1cc(OCCOC)ccc1N(c1ccccc1)c1ccc(OCCOC)cc12 |
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| InChI | InChI=1S/C41H33N3O4/c1-43-37(27-42)40-31-13-7-9-15-33(31)41(34-16-10-8-14-32(34)40)35-25-29(47-23-21-45-2)17-19-38(35)44(28-11-5-4-6-12-28)39-20-18-30(26-36(39)41)48-24-22-46-3/h4-20,25-26H,21-24H2,2-3H3 |
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| InChIKey | CPOFEELDQUSOCM-UHFFFAOYSA-N |
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| XLogP | 8.42 |
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| TPSA | 68.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 631.73 |
| LogP ≤ 5 | 8.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[2,7-bis(2-methoxyethoxy)-10-phenylspiro[acridine-9,10'-anthracene]-9'-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[2,7-bis(2-methoxyethoxy)-10-phenylspiro[acridine-9,10'-anthracene]-9'-ylidene]-2-isocyanoacetonitrile (CID 140827109) is 2-[2,7-bis(2-methoxyethoxy)-10-phenylspiro[acridine-9,10'-anthracene]-9'-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[2,7-bis(2-methoxyethoxy)-10-phenylspiro[acridine-9,10'-anthracene]-9'-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[2,7-bis(2-methoxyethoxy)-10-phenylspiro[acridine-9,10'-anthracene]-9'-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1c2ccccc2C2(c3ccccc31)c1cc(OCCOC)ccc1N(c1ccccc1)c1ccc(OCCOC)cc12.
What is the InChIKey of 2-[2,7-bis(2-methoxyethoxy)-10-phenylspiro[acridine-9,10'-anthracene]-9'-ylidene]-2-isocyanoacetonitrile?
The InChIKey is CPOFEELDQUSOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33N3O4/c1-43-37(27-42)40-31-13-7-9-15-33(31)41(34-16-10-8-14-32(34)40)35-25-29(47-23-21-45-2)17-19-38(35)44(28-11-5-4-6-12-28)39-20-18-30(26-36(39)41)48-24-22-46-3/h4-20,25-26H,21-24H2,2-3H3.
What are the key properties of 2-[2,7-bis(2-methoxyethoxy)-10-phenylspiro[acridine-9,10'-anthracene]-9'-ylidene]-2-isocyanoacetonitrile?
2-[2,7-bis(2-methoxyethoxy)-10-phenylspiro[acridine-9,10'-anthracene]-9'-ylidene]-2-isocyanoacetonitrile has a molecular weight of 631.73 g/mol, XLogP of 8.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-bis(2-methoxyethoxy)-10-phenylspiro[acridine-9,10'-anthracene]-9'-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 140827109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).