CID 11827690

C25H34CoNO3SSi2 — CID 11827690

IUPAC—
SMILESCc1ccc(S(=O)(=O)N2CCC3=C([Si](C)(C)C)C(=O)C([Si](C)(C)C)=C32)cc1.[CH]1C=CC=C1.[Co]
InChIInChI=1S/C20H29NO3SSi2.C5H5.Co/c1-14-8-10-15(11-9-14)25(23,24)21-13-12-16-17(21)20(27(5,6)7)18(22)19(16)26(2,3)4;1-2-4-5-3-1;/h8-11H,12-13H2,1-7H3;1-5H;
InChIKeySSMKQHSAAAAJPI-UHFFFAOYSA-N
MW543.72 g/mol
LogP5.59
Rot. Bonds4

About CID 11827690

CID 11827690 (PubChem CID 11827690) has the molecular formula C25H34CoNO3SSi2 and a molecular weight of 543.72 g/mol.

Molecular Properties

Compound NameCID 11827690
PubChem CID11827690
Molecular FormulaC25H34CoNO3SSi2
Molecular Weight543.72 g/mol
Exact Mass543.11
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)N2CCC3=C([Si](C)(C)C)C(=O)C([Si](C)(C)C)=C32)cc1.[CH]1C=CC=C1.[Co]
InChIInChI=1S/C20H29NO3SSi2.C5H5.Co/c1-14-8-10-15(11-9-14)25(23,24)21-13-12-16-17(21)20(27(5,6)7)18(22)19(16)26(2,3)4;1-2-4-5-3-1;/h8-11H,12-13H2,1-7H3;1-5H;
InChIKeySSMKQHSAAAAJPI-UHFFFAOYSA-N
XLogP5.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11827690?
The IUPAC name of CID 11827690 (CID 11827690) is not available.
What is the SMILES notation for CID 11827690?
The canonical SMILES for CID 11827690 is Cc1ccc(S(=O)(=O)N2CCC3=C([Si](C)(C)C)C(=O)C([Si](C)(C)C)=C32)cc1.[CH]1C=CC=C1.[Co].
What is the InChIKey of CID 11827690?
The InChIKey is SSMKQHSAAAAJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3SSi2.C5H5.Co/c1-14-8-10-15(11-9-14)25(23,24)21-13-12-16-17(21)20(27(5,6)7)18(22)19(16)26(2,3)4;1-2-4-5-3-1;/h8-11H,12-13H2,1-7H3;1-5H;.
What are the key properties of CID 11827690?
CID 11827690 has a molecular weight of 543.72 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11827690 is sourced from PubChem (CID 11827690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).