About carbanide;cyclopentane;bis(4-cyclopentyl-1,3-dithiol-2-one);4-cyclopentyl-4-oxobutanoic acid;bis(iron(2+))
carbanide;cyclopentane;bis(4-cyclopentyl-1,3-dithiol-2-one);4-cyclopentyl-4-oxobutanoic acid;bis(iron(2+)) (PubChem CID 162297247) has the molecular formula C34H56Fe2O5S4
and a molecular weight of 784.77 g/mol. Its IUPAC name is carbanide;cyclopentane;bis(4-cyclopentyl-1,3-dithiol-2-one);4-cyclopentyl-4-oxobutanoic acid;bis(iron(2+)).
Molecular Properties
| Compound Name | carbanide;cyclopentane;bis(4-cyclopentyl-1,3-dithiol-2-one);4-cyclopentyl-4-oxobutanoic acid;bis(iron(2+)) |
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| PubChem CID | 162297247 |
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| Molecular Formula | C34H56Fe2O5S4 |
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| Molecular Weight | 784.77 g/mol |
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| Exact Mass | 784.17 |
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| IUPAC Name | carbanide;cyclopentane;bis(4-cyclopentyl-1,3-dithiol-2-one);4-cyclopentyl-4-oxobutanoic acid;bis(iron(2+)) |
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| SMILES | C1CCCC1.O=C(O)CCC(=O)C1CCCC1.O=c1scc(C2CCCC2)s1.O=c1scc(C2CCCC2)s1.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2] |
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| InChI | InChI=1S/C9H14O3.2C8H10OS2.C5H10.4CH3.2Fe/c10-8(5-6-9(11)12)7-3-1-2-4-7;2*9-8-10-5-7(11-8)6-3-1-2-4-6;1-2-4-5-3-1;;;;;;/h7H,1-6H2,(H,11,12);2*5-6H,1-4H2;1-5H2;4*1H3;;/q;;;;4*-1;2*+2 |
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| InChIKey | JMIBCGYQMPQTRO-UHFFFAOYSA-N |
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| XLogP | 11.01 |
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| TPSA | 88.51 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 784.77 |
| LogP ≤ 5 | 11.01 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of carbanide;cyclopentane;bis(4-cyclopentyl-1,3-dithiol-2-one);4-cyclopentyl-4-oxobutanoic acid;bis(iron(2+))?
The IUPAC name of carbanide;cyclopentane;bis(4-cyclopentyl-1,3-dithiol-2-one);4-cyclopentyl-4-oxobutanoic acid;bis(iron(2+)) (CID 162297247) is carbanide;cyclopentane;bis(4-cyclopentyl-1,3-dithiol-2-one);4-cyclopentyl-4-oxobutanoic acid;bis(iron(2+)).
What is the SMILES notation for carbanide;cyclopentane;bis(4-cyclopentyl-1,3-dithiol-2-one);4-cyclopentyl-4-oxobutanoic acid;bis(iron(2+))?
The canonical SMILES for carbanide;cyclopentane;bis(4-cyclopentyl-1,3-dithiol-2-one);4-cyclopentyl-4-oxobutanoic acid;bis(iron(2+)) is C1CCCC1.O=C(O)CCC(=O)C1CCCC1.O=c1scc(C2CCCC2)s1.O=c1scc(C2CCCC2)s1.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].
What is the InChIKey of carbanide;cyclopentane;bis(4-cyclopentyl-1,3-dithiol-2-one);4-cyclopentyl-4-oxobutanoic acid;bis(iron(2+))?
The InChIKey is JMIBCGYQMPQTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3.2C8H10OS2.C5H10.4CH3.2Fe/c10-8(5-6-9(11)12)7-3-1-2-4-7;2*9-8-10-5-7(11-8)6-3-1-2-4-6;1-2-4-5-3-1;;;;;;/h7H,1-6H2,(H,11,12);2*5-6H,1-4H2;1-5H2;4*1H3;;/q;;;;4*-1;2*+2.
What are the key properties of carbanide;cyclopentane;bis(4-cyclopentyl-1,3-dithiol-2-one);4-cyclopentyl-4-oxobutanoic acid;bis(iron(2+))?
carbanide;cyclopentane;bis(4-cyclopentyl-1,3-dithiol-2-one);4-cyclopentyl-4-oxobutanoic acid;bis(iron(2+)) has a molecular weight of 784.77 g/mol, XLogP of 11.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopentane;bis(4-cyclopentyl-1,3-dithiol-2-one);4-cyclopentyl-4-oxobutanoic acid;bis(iron(2+)) is sourced from PubChem (CID 162297247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).