About CID 139052623
CID 139052623 (PubChem CID 139052623) has the molecular formula C123H135F3N4O10
and a molecular weight of 1886.44 g/mol.
Molecular Properties
| Compound Name | CID 139052623 |
|---|
| PubChem CID | 139052623 |
|---|
| Molecular Formula | C123H135F3N4O10 |
|---|
| Molecular Weight | 1886.44 g/mol |
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| Exact Mass | 1885.01 |
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| IUPAC Name | — |
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| SMILES | CCCCCOc1c(OCCCCC)c2ccc3c4cc5c(=O)n(C(CCCCC)CCCCC)c(=O)c6ccc7c8ccc9c(=O)n(C(CCCCC)CCCCC)c(=O)c%10cc(c3c2c2c1ccc1c3cc%11c(=O)n(C(CCCCC)CCCCC)c(=O)c%12ccc%13c%14ccc%15c(=O)n(C(CCCCC)CCCCC)c(=O)c%16cc(c12)c(c%14c%15%16)c3c%13c%12%11)c(c8c9%10)c4c7c65.FC(F)(F)c1ccccc1 |
|---|
| InChI | InChI=1S/C116H130N4O10.C7H5F3/c1-11-21-31-41-67(42-32-22-12-2)117-109(121)79-57-51-71-73-53-59-81-95-89(115(127)119(111(81)123)69(45-35-25-15-5)46-36-26-16-6)65-85-91-75(83-63-87(113(117)125)93(79)97(71)103(83)105(85)99(73)95)49-55-77-101(91)102-78(108(130-62-40-30-20-10)107(77)129-61-39-29-19-9)56-50-76-84-64-88-94-80(110(122)118(114(88)126)68(43-33-23-13-3)44-34-24-14-4)58-52-72-74-54-60-82-96-90(66-86(92(76)102)106(100(74)96)104(84)98(72)94)116(128)120(112(82)124)70(47-37-27-17-7)48-38-28-18-8;8-7(9,10)6-4-2-1-3-5-6/h49-60,63-70H,11-48,61-62H2,1-10H3;1-5H |
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| InChIKey | NHOHWYBBGPQQBD-UHFFFAOYSA-N |
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| XLogP | 32.68 |
|---|
| TPSA | 174.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 46 |
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| Heavy Atoms | 140 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1886.44 |
| LogP ≤ 5 | 32.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of CID 139052623?
The IUPAC name of CID 139052623 (CID 139052623) is not available.
What is the SMILES notation for CID 139052623?
The canonical SMILES for CID 139052623 is CCCCCOc1c(OCCCCC)c2ccc3c4cc5c(=O)n(C(CCCCC)CCCCC)c(=O)c6ccc7c8ccc9c(=O)n(C(CCCCC)CCCCC)c(=O)c%10cc(c3c2c2c1ccc1c3cc%11c(=O)n(C(CCCCC)CCCCC)c(=O)c%12ccc%13c%14ccc%15c(=O)n(C(CCCCC)CCCCC)c(=O)c%16cc(c12)c(c%14c%15%16)c3c%13c%12%11)c(c8c9%10)c4c7c65.FC(F)(F)c1ccccc1.
What is the InChIKey of CID 139052623?
The InChIKey is NHOHWYBBGPQQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H130N4O10.C7H5F3/c1-11-21-31-41-67(42-32-22-12-2)117-109(121)79-57-51-71-73-53-59-81-95-89(115(127)119(111(81)123)69(45-35-25-15-5)46-36-26-16-6)65-85-91-75(83-63-87(113(117)125)93(79)97(71)103(83)105(85)99(73)95)49-55-77-101(91)102-78(108(130-62-40-30-20-10)107(77)129-61-39-29-19-9)56-50-76-84-64-88-94-80(110(122)118(114(88)126)68(43-33-23-13-3)44-34-24-14-4)58-52-72-74-54-60-82-96-90(66-86(92(76)102)106(100(74)96)104(84)98(72)94)116(128)120(112(82)124)70(47-37-27-17-7)48-38-28-18-8;8-7(9,10)6-4-2-1-3-5-6/h49-60,63-70H,11-48,61-62H2,1-10H3;1-5H.
What are the key properties of CID 139052623?
CID 139052623 has a molecular weight of 1886.44 g/mol, XLogP of 32.68, 46 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139052623 is sourced from PubChem (CID 139052623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).