About CID 139042875
CID 139042875 (PubChem CID 139042875) has the molecular formula C150H162N12O2Zn2
and a molecular weight of 2295.81 g/mol.
Molecular Properties
| Compound Name | CID 139042875 |
|---|
| PubChem CID | 139042875 |
|---|
| Molecular Formula | C150H162N12O2Zn2 |
|---|
| Molecular Weight | 2295.81 g/mol |
|---|
| Exact Mass | 2291.15 |
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| IUPAC Name | — |
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| SMILES | CC(C)(C)c1cc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc4c(=O)c5cc6c(cc5[c+](c4[n-]3)-c3ccc2[n-]3)c(=O)c2cc3[n-]c2[c+]6-c2ccc([n-]2)[C+](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc([n-]2)[C+](c2ccccc2)c2ccc([n-]2)[C+]3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.CCCCCCC.CCCCCCC.[Zn].[Zn].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1 |
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| InChI | InChI=1S/C116H110N8O2.2C7H16.4C5H5N.2Zn/c1-109(2,3)69-47-65(48-70(55-69)110(4,5)6)99-87-39-35-83(117-87)97(63-31-27-25-28-32-63)85-37-41-91(119-85)101(67-51-73(113(13,14)15)57-74(52-67)114(16,17)18)95-61-81-105(123-95)103(93-45-43-89(99)121-93)77-59-80-78(60-79(77)107(81)125)104-94-46-44-90(122-94)100(66-49-71(111(7,8)9)56-72(50-66)112(10,11)12)88-40-36-84(118-88)98(64-33-29-26-30-34-64)86-38-42-92(120-86)102(96-62-82(108(80)126)106(104)124-96)68-53-75(115(19,20)21)58-76(54-68)116(22,23)24;2*1-3-5-7-6-4-2;4*1-2-4-6-5-3-1;;/h25-62H,1-24H3;2*3-7H2,1-2H3;4*1-5H;; |
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| InChIKey | JLHKIYRYAXZYIQ-UHFFFAOYSA-N |
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| XLogP | 34.85 |
|---|
| TPSA | 198.50 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 166 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2295.81 |
| LogP ≤ 5 | 34.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 139042875?
The IUPAC name of CID 139042875 (CID 139042875) is not available.
What is the SMILES notation for CID 139042875?
The canonical SMILES for CID 139042875 is CC(C)(C)c1cc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc4c(=O)c5cc6c(cc5[c+](c4[n-]3)-c3ccc2[n-]3)c(=O)c2cc3[n-]c2[c+]6-c2ccc([n-]2)[C+](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc([n-]2)[C+](c2ccccc2)c2ccc([n-]2)[C+]3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.CCCCCCC.CCCCCCC.[Zn].[Zn].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of CID 139042875?
The InChIKey is JLHKIYRYAXZYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H110N8O2.2C7H16.4C5H5N.2Zn/c1-109(2,3)69-47-65(48-70(55-69)110(4,5)6)99-87-39-35-83(117-87)97(63-31-27-25-28-32-63)85-37-41-91(119-85)101(67-51-73(113(13,14)15)57-74(52-67)114(16,17)18)95-61-81-105(123-95)103(93-45-43-89(99)121-93)77-59-80-78(60-79(77)107(81)125)104-94-46-44-90(122-94)100(66-49-71(111(7,8)9)56-72(50-66)112(10,11)12)88-40-36-84(118-88)98(64-33-29-26-30-34-64)86-38-42-92(120-86)102(96-62-82(108(80)126)106(104)124-96)68-53-75(115(19,20)21)58-76(54-68)116(22,23)24;2*1-3-5-7-6-4-2;4*1-2-4-6-5-3-1;;/h25-62H,1-24H3;2*3-7H2,1-2H3;4*1-5H;;.
What are the key properties of CID 139042875?
CID 139042875 has a molecular weight of 2295.81 g/mol, XLogP of 34.85, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139042875 is sourced from PubChem (CID 139042875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).