About CID 139261233
CID 139261233 (PubChem CID 139261233) has the molecular formula C146H190Cl2N4O8Pd2
and a molecular weight of 2412.89 g/mol.
Molecular Properties
| Compound Name | CID 139261233 |
|---|
| PubChem CID | 139261233 |
|---|
| Molecular Formula | C146H190Cl2N4O8Pd2 |
|---|
| Molecular Weight | 2412.89 g/mol |
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| Exact Mass | 2409.20 |
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| IUPAC Name | — |
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| SMILES | CCCCCCCCCCCCOc1cc(COc2cc3cc(c2)c2ccc(cc2)c2ccc4ccc5ccc(nc5c4n2)c2[c-]cc(cc2)c2cc(OCc4cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)cc(c2)c2ccc(cc2)c2ccc4ccc5ccc(nc5c4n2)c2[c-]cc3cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.Cl[Pd+].Cl[Pd+] |
|---|
| InChI | InChI=1S/C146H190N4O8.2ClH.2Pd/c1-7-13-19-25-31-37-43-49-55-61-95-151-137-101-113(102-138(152-96-62-56-50-44-38-32-26-20-14-8-2)145(137)155-99-65-59-53-47-41-35-29-23-17-11-5)111-157-131-107-127-105-128(108-131)116-69-77-120(78-70-116)134-92-88-124-84-86-126-90-94-136(150-144(126)142(124)148-134)122-81-73-118(74-82-122)130-106-129(117-71-79-121(80-72-117)135-93-89-125-85-83-123-87-91-133(147-141(123)143(125)149-135)119-75-67-115(127)68-76-119)109-132(110-130)158-112-114-103-139(153-97-63-57-51-45-39-33-27-21-15-9-3)146(156-100-66-60-54-48-42-36-30-24-18-12-6)140(104-114)154-98-64-58-52-46-40-34-28-22-16-10-4;;;;/h67-77,79,81-94,101-110H,7-66,95-100,111-112H2,1-6H3;2*1H;;/q-2;;;2*+2/p-2 |
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| InChIKey | WIEKPPSAMYHRGP-UHFFFAOYSA-L |
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| XLogP | 45.85 |
|---|
| TPSA | 125.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 78 |
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| Heavy Atoms | 162 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2412.89 |
| LogP ≤ 5 | 45.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 139261233?
The IUPAC name of CID 139261233 (CID 139261233) is not available.
What is the SMILES notation for CID 139261233?
The canonical SMILES for CID 139261233 is CCCCCCCCCCCCOc1cc(COc2cc3cc(c2)c2ccc(cc2)c2ccc4ccc5ccc(nc5c4n2)c2[c-]cc(cc2)c2cc(OCc4cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)cc(c2)c2ccc(cc2)c2ccc4ccc5ccc(nc5c4n2)c2[c-]cc3cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.Cl[Pd+].Cl[Pd+].
What is the InChIKey of CID 139261233?
The InChIKey is WIEKPPSAMYHRGP-UHFFFAOYSA-L. The full InChI is InChI=1S/C146H190N4O8.2ClH.2Pd/c1-7-13-19-25-31-37-43-49-55-61-95-151-137-101-113(102-138(152-96-62-56-50-44-38-32-26-20-14-8-2)145(137)155-99-65-59-53-47-41-35-29-23-17-11-5)111-157-131-107-127-105-128(108-131)116-69-77-120(78-70-116)134-92-88-124-84-86-126-90-94-136(150-144(126)142(124)148-134)122-81-73-118(74-82-122)130-106-129(117-71-79-121(80-72-117)135-93-89-125-85-83-123-87-91-133(147-141(123)143(125)149-135)119-75-67-115(127)68-76-119)109-132(110-130)158-112-114-103-139(153-97-63-57-51-45-39-33-27-21-15-9-3)146(156-100-66-60-54-48-42-36-30-24-18-12-6)140(104-114)154-98-64-58-52-46-40-34-28-22-16-10-4;;;;/h67-77,79,81-94,101-110H,7-66,95-100,111-112H2,1-6H3;2*1H;;/q-2;;;2*+2/p-2.
What are the key properties of CID 139261233?
CID 139261233 has a molecular weight of 2412.89 g/mol, XLogP of 45.85, 78 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139261233 is sourced from PubChem (CID 139261233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).