About CID 22835007
CID 22835007 (PubChem CID 22835007) has the molecular formula C120H124N16O12Zn2
and a molecular weight of 2113.19 g/mol.
Molecular Properties
| Compound Name | CID 22835007 |
|---|
| PubChem CID | 22835007 |
|---|
| Molecular Formula | C120H124N16O12Zn2 |
|---|
| Molecular Weight | 2113.19 g/mol |
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| Exact Mass | 2108.82 |
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| IUPAC Name | — |
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| SMILES | CCCCOc1cc2c(cc1OCCCC)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(OCCCC)c(OCCCC)cc41)-c1cc(OCCCC)c(OCCCC)cc1-3)c1cc3c(cc21)C#CC#Cc1cc2c4nc5nc(nc6[n-]c(nc7nc(nc([n-]4)c2cc1C#CC#C3)-c1cc(OCCCC)c(OCCCC)cc1-7)c1cc(OCCCC)c(OCCCC)cc61)-c1cc(OCCCC)c(OCCCC)cc1-5.[Zn+2].[Zn+2] |
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| InChI | InChI=1S/C120H124N16O12.2Zn/c1-13-25-45-137-93-61-81-85(65-97(93)141-49-29-17-5)113-127-109(81)123-105-77-57-73-41-37-38-43-75-59-79-80(60-76(75)44-40-39-42-74(73)58-78(77)106(121-105)124-110-82-62-94(138-46-26-14-2)98(142-50-30-18-6)66-86(82)114(128-110)132-118-90-70-102(146-54-34-22-10)101(145-53-33-21-9)69-89(90)117(131-113)135-118)108-122-107(79)125-111-83-63-95(139-47-27-15-3)99(143-51-31-19-7)67-87(83)115(129-111)133-119-91-71-103(147-55-35-23-11)104(148-56-36-24-12)72-92(91)120(136-119)134-116-88-68-100(144-52-32-20-8)96(140-48-28-16-4)64-84(88)112(126-108)130-116;;/h57-72H,13-36,45-56H2,1-12H3;;/q-4;2*+2 |
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| InChIKey | RNMUBAZJMANJGT-UHFFFAOYSA-N |
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| XLogP | 25.83 |
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| TPSA | 321.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 24 |
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| Rotatable Bonds | 48 |
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| Heavy Atoms | 150 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2113.19 |
| LogP ≤ 5 | 25.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 22835007?
The IUPAC name of CID 22835007 (CID 22835007) is not available.
What is the SMILES notation for CID 22835007?
The canonical SMILES for CID 22835007 is CCCCOc1cc2c(cc1OCCCC)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(OCCCC)c(OCCCC)cc41)-c1cc(OCCCC)c(OCCCC)cc1-3)c1cc3c(cc21)C#CC#Cc1cc2c4nc5nc(nc6[n-]c(nc7nc(nc([n-]4)c2cc1C#CC#C3)-c1cc(OCCCC)c(OCCCC)cc1-7)c1cc(OCCCC)c(OCCCC)cc61)-c1cc(OCCCC)c(OCCCC)cc1-5.[Zn+2].[Zn+2].
What is the InChIKey of CID 22835007?
The InChIKey is RNMUBAZJMANJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H124N16O12.2Zn/c1-13-25-45-137-93-61-81-85(65-97(93)141-49-29-17-5)113-127-109(81)123-105-77-57-73-41-37-38-43-75-59-79-80(60-76(75)44-40-39-42-74(73)58-78(77)106(121-105)124-110-82-62-94(138-46-26-14-2)98(142-50-30-18-6)66-86(82)114(128-110)132-118-90-70-102(146-54-34-22-10)101(145-53-33-21-9)69-89(90)117(131-113)135-118)108-122-107(79)125-111-83-63-95(139-47-27-15-3)99(143-51-31-19-7)67-87(83)115(129-111)133-119-91-71-103(147-55-35-23-11)104(148-56-36-24-12)72-92(91)120(136-119)134-116-88-68-100(144-52-32-20-8)96(140-48-28-16-4)64-84(88)112(126-108)130-116;;/h57-72H,13-36,45-56H2,1-12H3;;/q-4;2*+2.
What are the key properties of CID 22835007?
CID 22835007 has a molecular weight of 2113.19 g/mol, XLogP of 25.83, 48 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22835007 is sourced from PubChem (CID 22835007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).