About [4-[1-[4-[4-[9-(3,4-dimethylphenyl)fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate
[4-[1-[4-[4-[9-(3,4-dimethylphenyl)fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate (PubChem CID 90295509) has the molecular formula C50H45FO6
and a molecular weight of 760.90 g/mol. Its IUPAC name is [4-[1-[4-[4-[9-(3,4-dimethylphenyl)fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate.
Molecular Properties
| Compound Name | [4-[1-[4-[4-[9-(3,4-dimethylphenyl)fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate |
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| PubChem CID | 90295509 |
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| Molecular Formula | C50H45FO6 |
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| Molecular Weight | 760.90 g/mol |
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| Exact Mass | 760.32 |
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| IUPAC Name | [4-[1-[4-[4-[9-(3,4-dimethylphenyl)fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate |
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| SMILES | Cc1ccc(C2(c3ccc(OC(=O)Oc4ccc(C5(c6ccc(OC(=O)OCCF)cc6)CCCCC5)cc4)c(C)c3)c3ccccc3-c3ccccc32)cc1C |
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| InChI | InChI=1S/C50H45FO6/c1-33-15-16-38(31-34(33)2)50(44-13-7-5-11-42(44)43-12-6-8-14-45(43)50)39-21-26-46(35(3)32-39)57-48(53)56-41-24-19-37(20-25-41)49(27-9-4-10-28-49)36-17-22-40(23-18-36)55-47(52)54-30-29-51/h5-8,11-26,31-32H,4,9-10,27-30H2,1-3H3 |
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| InChIKey | VIHUFJZNUGBXRZ-UHFFFAOYSA-N |
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| XLogP | 12.29 |
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| TPSA | 71.06 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 | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 760.90 |
| LogP ≤ 5 | 12.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[1-[4-[4-[9-(3,4-dimethylphenyl)fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate?
The IUPAC name of [4-[1-[4-[4-[9-(3,4-dimethylphenyl)fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate (CID 90295509) is [4-[1-[4-[4-[9-(3,4-dimethylphenyl)fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate.
What is the SMILES notation for [4-[1-[4-[4-[9-(3,4-dimethylphenyl)fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate?
The canonical SMILES for [4-[1-[4-[4-[9-(3,4-dimethylphenyl)fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate is Cc1ccc(C2(c3ccc(OC(=O)Oc4ccc(C5(c6ccc(OC(=O)OCCF)cc6)CCCCC5)cc4)c(C)c3)c3ccccc3-c3ccccc32)cc1C.
What is the InChIKey of [4-[1-[4-[4-[9-(3,4-dimethylphenyl)fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate?
The InChIKey is VIHUFJZNUGBXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45FO6/c1-33-15-16-38(31-34(33)2)50(44-13-7-5-11-42(44)43-12-6-8-14-45(43)50)39-21-26-46(35(3)32-39)57-48(53)56-41-24-19-37(20-25-41)49(27-9-4-10-28-49)36-17-22-40(23-18-36)55-47(52)54-30-29-51/h5-8,11-26,31-32H,4,9-10,27-30H2,1-3H3.
What are the key properties of [4-[1-[4-[4-[9-(3,4-dimethylphenyl)fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate?
[4-[1-[4-[4-[9-(3,4-dimethylphenyl)fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate has a molecular weight of 760.90 g/mol, XLogP of 12.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[4-[9-(3,4-dimethylphenyl)fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate is sourced from PubChem (CID 90295509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).