About 3-[5-[[2,7-bis(N-naphthalen-2-ylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
3-[5-[[2,7-bis(N-naphthalen-2-ylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 138393261) has the molecular formula C54H35N3O2S
and a molecular weight of 789.96 g/mol. Its IUPAC name is 3-[5-[[2,7-bis(N-naphthalen-2-ylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.
Molecular Properties
| Compound Name | 3-[5-[[2,7-bis(N-naphthalen-2-ylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid |
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| PubChem CID | 138393261 |
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| Molecular Formula | C54H35N3O2S |
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| Molecular Weight | 789.96 g/mol |
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| Exact Mass | 789.24 |
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| IUPAC Name | 3-[5-[[2,7-bis(N-naphthalen-2-ylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid |
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| SMILES | N#CC(=Cc1ccc(C=C2c3cc(N(c4ccccc4)c4ccc5ccccc5c4)ccc3-c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc32)s1)C(=O)O |
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| InChI | InChI=1S/C54H35N3O2S/c55-35-40(54(58)59)31-47-25-26-48(60-47)34-53-51-32-45(56(41-15-3-1-4-16-41)43-21-19-36-11-7-9-13-38(36)29-43)23-27-49(51)50-28-24-46(33-52(50)53)57(42-17-5-2-6-18-42)44-22-20-37-12-8-10-14-39(37)30-44/h1-34H,(H,58,59) |
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| InChIKey | JELPPNBTZCNSIV-UHFFFAOYSA-N |
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| XLogP | 14.55 |
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| TPSA | 67.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 789.96 |
| LogP ≤ 5 | 14.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[5-[[2,7-bis(N-naphthalen-2-ylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[5-[[2,7-bis(N-naphthalen-2-ylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 138393261) is 3-[5-[[2,7-bis(N-naphthalen-2-ylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[5-[[2,7-bis(N-naphthalen-2-ylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[5-[[2,7-bis(N-naphthalen-2-ylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is N#CC(=Cc1ccc(C=C2c3cc(N(c4ccccc4)c4ccc5ccccc5c4)ccc3-c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc32)s1)C(=O)O.
What is the InChIKey of 3-[5-[[2,7-bis(N-naphthalen-2-ylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is JELPPNBTZCNSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3O2S/c55-35-40(54(58)59)31-47-25-26-48(60-47)34-53-51-32-45(56(41-15-3-1-4-16-41)43-21-19-36-11-7-9-13-38(36)29-43)23-27-49(51)50-28-24-46(33-52(50)53)57(42-17-5-2-6-18-42)44-22-20-37-12-8-10-14-39(37)30-44/h1-34H,(H,58,59).
What are the key properties of 3-[5-[[2,7-bis(N-naphthalen-2-ylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
3-[5-[[2,7-bis(N-naphthalen-2-ylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 789.96 g/mol, XLogP of 14.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2,7-bis(N-naphthalen-2-ylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 138393261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).