CID 164965860

C23H26B3FO7S — CID 164965860

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)C(C(=O)OCC(F)S(=O)(=O)O)C(C4)C3)c1
InChIInChI=1S/C23H26B3FO7S/c24-8-13-3-16(9-25)18(10-26)17(4-13)21(28)34-23-5-12-1-14(6-23)20(15(2-12)7-23)22(29)33-11-19(27)35(30,31)32/h3-4,12,14-15,19-20H,1-2,5-11H2,(H,30,31,32)
InChIKeyNKFCRBARPJKVPE-UHFFFAOYSA-N
MW497.96 g/mol
LogP1.77
Rot. Bonds9

About CID 164965860

CID 164965860 (PubChem CID 164965860) has the molecular formula C23H26B3FO7S and a molecular weight of 497.96 g/mol.

Molecular Properties

Compound NameCID 164965860
PubChem CID164965860
Molecular FormulaC23H26B3FO7S
Molecular Weight497.96 g/mol
Exact Mass498.17
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)C(C(=O)OCC(F)S(=O)(=O)O)C(C4)C3)c1
InChIInChI=1S/C23H26B3FO7S/c24-8-13-3-16(9-25)18(10-26)17(4-13)21(28)34-23-5-12-1-14(6-23)20(15(2-12)7-23)22(29)33-11-19(27)35(30,31)32/h3-4,12,14-15,19-20H,1-2,5-11H2,(H,30,31,32)
InChIKeyNKFCRBARPJKVPE-UHFFFAOYSA-N
XLogP1.77
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 164965860?
The IUPAC name of CID 164965860 (CID 164965860) is not available.
What is the SMILES notation for CID 164965860?
The canonical SMILES for CID 164965860 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)C(C(=O)OCC(F)S(=O)(=O)O)C(C4)C3)c1.
What is the InChIKey of CID 164965860?
The InChIKey is NKFCRBARPJKVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26B3FO7S/c24-8-13-3-16(9-25)18(10-26)17(4-13)21(28)34-23-5-12-1-14(6-23)20(15(2-12)7-23)22(29)33-11-19(27)35(30,31)32/h3-4,12,14-15,19-20H,1-2,5-11H2,(H,30,31,32).
What are the key properties of CID 164965860?
CID 164965860 has a molecular weight of 497.96 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164965860 is sourced from PubChem (CID 164965860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).