About 5-[3-[4-[9,10-bis(6-fluoronaphthalen-2-yl)anthracen-2-yl]-3-pyridinyl]-4-pyridinyl]pyrido[4,3-b]indole
5-[3-[4-[9,10-bis(6-fluoronaphthalen-2-yl)anthracen-2-yl]-3-pyridinyl]-4-pyridinyl]pyrido[4,3-b]indole (PubChem CID 58351467) has the molecular formula C55H32F2N4
and a molecular weight of 786.89 g/mol. Its IUPAC name is 5-[3-[4-[9,10-bis(6-fluoronaphthalen-2-yl)anthracen-2-yl]-3-pyridinyl]-4-pyridinyl]pyrido[4,3-b]indole.
Molecular Properties
| Compound Name | 5-[3-[4-[9,10-bis(6-fluoronaphthalen-2-yl)anthracen-2-yl]-3-pyridinyl]-4-pyridinyl]pyrido[4,3-b]indole |
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| PubChem CID | 58351467 |
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| Molecular Formula | C55H32F2N4 |
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| Molecular Weight | 786.89 g/mol |
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| Exact Mass | 786.26 |
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| IUPAC Name | 5-[3-[4-[9,10-bis(6-fluoronaphthalen-2-yl)anthracen-2-yl]-3-pyridinyl]-4-pyridinyl]pyrido[4,3-b]indole |
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| SMILES | Fc1ccc2cc(-c3c4ccccc4c(-c4ccc5cc(F)ccc5c4)c4cc(-c5ccncc5-c5cnccc5-n5c6ccccc6c6cnccc65)ccc34)ccc2c1 |
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| InChI | InChI=1S/C55H32F2N4/c56-40-16-13-33-25-38(11-9-35(33)27-40)54-44-6-1-2-7-45(44)55(39-12-10-36-28-41(57)17-14-34(36)26-39)47-29-37(15-18-46(47)54)42-19-22-58-30-48(42)50-32-60-24-21-53(50)61-51-8-4-3-5-43(51)49-31-59-23-20-52(49)61/h1-32H |
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| InChIKey | WJCYCWODKXDQMX-UHFFFAOYSA-N |
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| XLogP | 14.53 |
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| TPSA | 43.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 61 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 786.89 |
| LogP ≤ 5 | 14.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[3-[4-[9,10-bis(6-fluoronaphthalen-2-yl)anthracen-2-yl]-3-pyridinyl]-4-pyridinyl]pyrido[4,3-b]indole?
The IUPAC name of 5-[3-[4-[9,10-bis(6-fluoronaphthalen-2-yl)anthracen-2-yl]-3-pyridinyl]-4-pyridinyl]pyrido[4,3-b]indole (CID 58351467) is 5-[3-[4-[9,10-bis(6-fluoronaphthalen-2-yl)anthracen-2-yl]-3-pyridinyl]-4-pyridinyl]pyrido[4,3-b]indole.
What is the SMILES notation for 5-[3-[4-[9,10-bis(6-fluoronaphthalen-2-yl)anthracen-2-yl]-3-pyridinyl]-4-pyridinyl]pyrido[4,3-b]indole?
The canonical SMILES for 5-[3-[4-[9,10-bis(6-fluoronaphthalen-2-yl)anthracen-2-yl]-3-pyridinyl]-4-pyridinyl]pyrido[4,3-b]indole is Fc1ccc2cc(-c3c4ccccc4c(-c4ccc5cc(F)ccc5c4)c4cc(-c5ccncc5-c5cnccc5-n5c6ccccc6c6cnccc65)ccc34)ccc2c1.
What is the InChIKey of 5-[3-[4-[9,10-bis(6-fluoronaphthalen-2-yl)anthracen-2-yl]-3-pyridinyl]-4-pyridinyl]pyrido[4,3-b]indole?
The InChIKey is WJCYCWODKXDQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32F2N4/c56-40-16-13-33-25-38(11-9-35(33)27-40)54-44-6-1-2-7-45(44)55(39-12-10-36-28-41(57)17-14-34(36)26-39)47-29-37(15-18-46(47)54)42-19-22-58-30-48(42)50-32-60-24-21-53(50)61-51-8-4-3-5-43(51)49-31-59-23-20-52(49)61/h1-32H.
What are the key properties of 5-[3-[4-[9,10-bis(6-fluoronaphthalen-2-yl)anthracen-2-yl]-3-pyridinyl]-4-pyridinyl]pyrido[4,3-b]indole?
5-[3-[4-[9,10-bis(6-fluoronaphthalen-2-yl)anthracen-2-yl]-3-pyridinyl]-4-pyridinyl]pyrido[4,3-b]indole has a molecular weight of 786.89 g/mol, XLogP of 14.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[9,10-bis(6-fluoronaphthalen-2-yl)anthracen-2-yl]-3-pyridinyl]-4-pyridinyl]pyrido[4,3-b]indole is sourced from PubChem (CID 58351467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).