About 2-[[6-[(5-fluoronaphthalen-1-yl)-naphthalen-2-ylamino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
2-[[6-[(5-fluoronaphthalen-1-yl)-naphthalen-2-ylamino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 58175009) has the molecular formula C44H26FNO2
and a molecular weight of 619.70 g/mol. Its IUPAC name is 2-[[6-[(5-fluoronaphthalen-1-yl)-naphthalen-2-ylamino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
Molecular Properties
| Compound Name | 2-[[6-[(5-fluoronaphthalen-1-yl)-naphthalen-2-ylamino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione |
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| PubChem CID | 58175009 |
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| Molecular Formula | C44H26FNO2 |
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| Molecular Weight | 619.70 g/mol |
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| Exact Mass | 619.19 |
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| IUPAC Name | 2-[[6-[(5-fluoronaphthalen-1-yl)-naphthalen-2-ylamino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione |
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| SMILES | O=C1C(=Cc2ccc3cc(N(c4ccc5ccccc5c4)c4cccc5c(F)cccc45)ccc3c2)C(=O)c2cc3ccccc3cc21 |
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| InChI | InChI=1S/C44H26FNO2/c45-41-13-5-12-37-36(41)11-6-14-42(37)46(34-19-17-28-7-1-2-8-29(28)23-34)35-20-18-32-21-27(15-16-33(32)24-35)22-40-43(47)38-25-30-9-3-4-10-31(30)26-39(38)44(40)48/h1-26H |
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| InChIKey | JHWAZATUBJFRQD-UHFFFAOYSA-N |
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| XLogP | 11.37 |
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| TPSA | 37.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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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 | 619.70 |
| LogP ≤ 5 | 11.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[6-[(5-fluoronaphthalen-1-yl)-naphthalen-2-ylamino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[6-[(5-fluoronaphthalen-1-yl)-naphthalen-2-ylamino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 58175009) is 2-[[6-[(5-fluoronaphthalen-1-yl)-naphthalen-2-ylamino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[6-[(5-fluoronaphthalen-1-yl)-naphthalen-2-ylamino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[6-[(5-fluoronaphthalen-1-yl)-naphthalen-2-ylamino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2ccc3cc(N(c4ccc5ccccc5c4)c4cccc5c(F)cccc45)ccc3c2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[6-[(5-fluoronaphthalen-1-yl)-naphthalen-2-ylamino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is JHWAZATUBJFRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26FNO2/c45-41-13-5-12-37-36(41)11-6-14-42(37)46(34-19-17-28-7-1-2-8-29(28)23-34)35-20-18-32-21-27(15-16-33(32)24-35)22-40-43(47)38-25-30-9-3-4-10-31(30)26-39(38)44(40)48/h1-26H.
What are the key properties of 2-[[6-[(5-fluoronaphthalen-1-yl)-naphthalen-2-ylamino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[6-[(5-fluoronaphthalen-1-yl)-naphthalen-2-ylamino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 619.70 g/mol, XLogP of 11.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(5-fluoronaphthalen-1-yl)-naphthalen-2-ylamino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 58175009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).