CID 153334484

C29H26B2F2N2O3S — CID 153334484

IUPAC—
SMILES[B]C([B])(CCF)N1CC(Nc2ccc(Oc3c(C(=O)c4c(C)cc(F)cc4C)sc4cc(O)ccc34)cc2)C1
InChIInChI=1S/C29H26B2F2N2O3S/c1-16-11-18(33)12-17(2)25(16)26(37)28-27(23-8-5-21(36)13-24(23)39-28)38-22-6-3-19(4-7-22)34-20-14-35(15-20)29(30,31)9-10-32/h3-8,11-13,20,34,36H,9-10,14-15H2,1-2H3
InChIKeyDEROOENTSIEPAO-UHFFFAOYSA-N
MW542.23 g/mol
LogP5.83
Rot. Bonds9

About CID 153334484

CID 153334484 (PubChem CID 153334484) has the molecular formula C29H26B2F2N2O3S and a molecular weight of 542.23 g/mol.

Molecular Properties

Compound NameCID 153334484
PubChem CID153334484
Molecular FormulaC29H26B2F2N2O3S
Molecular Weight542.23 g/mol
Exact Mass542.18
IUPAC Name—
SMILES[B]C([B])(CCF)N1CC(Nc2ccc(Oc3c(C(=O)c4c(C)cc(F)cc4C)sc4cc(O)ccc34)cc2)C1
InChIInChI=1S/C29H26B2F2N2O3S/c1-16-11-18(33)12-17(2)25(16)26(37)28-27(23-8-5-21(36)13-24(23)39-28)38-22-6-3-19(4-7-22)34-20-14-35(15-20)29(30,31)9-10-32/h3-8,11-13,20,34,36H,9-10,14-15H2,1-2H3
InChIKeyDEROOENTSIEPAO-UHFFFAOYSA-N
XLogP5.83
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.23
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 153334484?
The IUPAC name of CID 153334484 (CID 153334484) is not available.
What is the SMILES notation for CID 153334484?
The canonical SMILES for CID 153334484 is [B]C([B])(CCF)N1CC(Nc2ccc(Oc3c(C(=O)c4c(C)cc(F)cc4C)sc4cc(O)ccc34)cc2)C1.
What is the InChIKey of CID 153334484?
The InChIKey is DEROOENTSIEPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26B2F2N2O3S/c1-16-11-18(33)12-17(2)25(16)26(37)28-27(23-8-5-21(36)13-24(23)39-28)38-22-6-3-19(4-7-22)34-20-14-35(15-20)29(30,31)9-10-32/h3-8,11-13,20,34,36H,9-10,14-15H2,1-2H3.
What are the key properties of CID 153334484?
CID 153334484 has a molecular weight of 542.23 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153334484 is sourced from PubChem (CID 153334484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).