About triacontacalcium;carbonic acid;triacontacarbonate
triacontacalcium;carbonic acid;triacontacarbonate (PubChem CID 173108074) has the molecular formula C90H120Ca30O270
and a molecular weight of 6724.02 g/mol. Its IUPAC name is triacontacalcium;carbonic acid;triacontacarbonate.
Molecular Properties
| Compound Name | triacontacalcium;carbonic acid;triacontacarbonate |
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| PubChem CID | 173108074 |
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| Molecular Formula | C90H120Ca30O270 |
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| Molecular Weight | 6724.02 g/mol |
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| Exact Mass | 6718.44 |
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| IUPAC Name | triacontacalcium;carbonic acid;triacontacarbonate |
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| SMILES | O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2] |
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| InChI | InChI=1S/90CH2O3.30Ca/c90*2-1(3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h90*(H2,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;30*+2/p-60 |
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| InChIKey | QFVNFLDSMAVUBH-UHFFFAOYSA-A |
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| XLogP | -71.49 |
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| TPSA | 5347.50 Ų |
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| H-Bond Donors | 120 |
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| H-Bond Acceptors | 150 |
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| Rotatable Bonds | |
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| Heavy Atoms | 390 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 6724.02 |
| LogP ≤ 5 | -71.49 |
| H-Bond Donors ≤ 5 | 120 |
| H-Bond Acceptors ≤ 10 | 150 |
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Frequently Asked Questions
What is the IUPAC name of triacontacalcium;carbonic acid;triacontacarbonate?
The IUPAC name of triacontacalcium;carbonic acid;triacontacarbonate (CID 173108074) is triacontacalcium;carbonic acid;triacontacarbonate.
What is the SMILES notation for triacontacalcium;carbonic acid;triacontacarbonate?
The canonical SMILES for triacontacalcium;carbonic acid;triacontacarbonate is O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of triacontacalcium;carbonic acid;triacontacarbonate?
The InChIKey is QFVNFLDSMAVUBH-UHFFFAOYSA-A. The full InChI is InChI=1S/90CH2O3.30Ca/c90*2-1(3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h90*(H2,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;30*+2/p-60.
What are the key properties of triacontacalcium;carbonic acid;triacontacarbonate?
triacontacalcium;carbonic acid;triacontacarbonate has a molecular weight of 6724.02 g/mol, XLogP of -71.49, 0 rotatable bonds, 120 hydrogen bond donors, and 150 hydrogen bond acceptors.
Where does this data come from?
All data for triacontacalcium;carbonic acid;triacontacarbonate is sourced from PubChem (CID 173108074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).