About CID 139051946
CID 139051946 (PubChem CID 139051946) has the molecular formula C116H103F3O4S
and a molecular weight of 1650.16 g/mol.
Molecular Properties
| Compound Name | CID 139051946 |
|---|
| PubChem CID | 139051946 |
|---|
| Molecular Formula | C116H103F3O4S |
|---|
| Molecular Weight | 1650.16 g/mol |
|---|
| Exact Mass | 1648.75 |
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| IUPAC Name | — |
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| SMILES | CC(C)(C)c1cc2c3cc(C(C)(C)C)cc4c5cc(C(C)(C)C)cc6c5c5c(c34)c3c2c(c1)c1cc(C(C)(C)C)cc2c4cc(OS(=O)(=O)C(F)(F)F)c7c8ccc9c%10cc(C(C)(C)C)cc%11c%12cccc%13c(=O)c%14cccc%15c%16cc(C(C)(C)C)cc%17c%16c%16c(c%14%15)c(c%13%12)c(c%11%10)c%10c9c8c8c(c%17c6c6c8c7c4c(c3c12)c56)c%16%10.CCCCCC.CCCCCC |
|---|
| InChI | InChI=1S/C104H75F3O4S.2C6H14/c1-98(2,3)40-27-52-46-21-19-23-50-66(46)80-81-67-47(22-20-24-51(67)97(50)108)53-29-44(102(13,14)15)37-63-72(53)86(81)94-89-75-48(54(28-40)68(52)84(80)89)25-26-49-74-65(111-112(109,110)104(105,106)107)39-62-61-35-43(101(10,11)12)33-58-57-31-41(99(4,5)6)30-55-56-32-42(100(7,8)9)34-59-60-36-45(103(16,17)18)38-64-73(60)87-83(70(56)59)82(69(55)57)85(71(58)61)91-77(62)88(74)96-90(76(49)75)92(94)78(63)79(64)93(96)95(87)91;2*1-3-5-6-4-2/h19-39H,1-18H3;2*3-6H2,1-2H3 |
|---|
| InChIKey | WMVCYHUWHRWNLA-UHFFFAOYSA-N |
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| XLogP | 35.19 |
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| TPSA | 60.44 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 124 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1650.16 |
| LogP ≤ 5 | 35.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 139051946?
The IUPAC name of CID 139051946 (CID 139051946) is not available.
What is the SMILES notation for CID 139051946?
The canonical SMILES for CID 139051946 is CC(C)(C)c1cc2c3cc(C(C)(C)C)cc4c5cc(C(C)(C)C)cc6c5c5c(c34)c3c2c(c1)c1cc(C(C)(C)C)cc2c4cc(OS(=O)(=O)C(F)(F)F)c7c8ccc9c%10cc(C(C)(C)C)cc%11c%12cccc%13c(=O)c%14cccc%15c%16cc(C(C)(C)C)cc%17c%16c%16c(c%14%15)c(c%13%12)c(c%11%10)c%10c9c8c8c(c%17c6c6c8c7c4c(c3c12)c56)c%16%10.CCCCCC.CCCCCC.
What is the InChIKey of CID 139051946?
The InChIKey is WMVCYHUWHRWNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H75F3O4S.2C6H14/c1-98(2,3)40-27-52-46-21-19-23-50-66(46)80-81-67-47(22-20-24-51(67)97(50)108)53-29-44(102(13,14)15)37-63-72(53)86(81)94-89-75-48(54(28-40)68(52)84(80)89)25-26-49-74-65(111-112(109,110)104(105,106)107)39-62-61-35-43(101(10,11)12)33-58-57-31-41(99(4,5)6)30-55-56-32-42(100(7,8)9)34-59-60-36-45(103(16,17)18)38-64-73(60)87-83(70(56)59)82(69(55)57)85(71(58)61)91-77(62)88(74)96-90(76(49)75)92(94)78(63)79(64)93(96)95(87)91;2*1-3-5-6-4-2/h19-39H,1-18H3;2*3-6H2,1-2H3.
What are the key properties of CID 139051946?
CID 139051946 has a molecular weight of 1650.16 g/mol, XLogP of 35.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139051946 is sourced from PubChem (CID 139051946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).