CID 171837227

C18H7B2F7INO3S — CID 171837227

IUPAC—
SMILES[B]C([B])(O)N(C(=O)Oc1c(C#CSI)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C18H7B2F7INO3S/c19-18(20,31)29(12-3-1-11(21)2-4-12)15(30)32-14-9(5-6-33-28)7-10(16(22,23)24)8-13(14)17(25,26)27/h1-4,7-8,31H
InChIKeyITQUCGUQLMLEMG-UHFFFAOYSA-N
MW598.84 g/mol
LogP5.20
Rot. Bonds3

About CID 171837227

CID 171837227 (PubChem CID 171837227) has the molecular formula C18H7B2F7INO3S and a molecular weight of 598.84 g/mol.

Molecular Properties

Compound NameCID 171837227
PubChem CID171837227
Molecular FormulaC18H7B2F7INO3S
Molecular Weight598.84 g/mol
Exact Mass598.93
IUPAC Name—
SMILES[B]C([B])(O)N(C(=O)Oc1c(C#CSI)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C18H7B2F7INO3S/c19-18(20,31)29(12-3-1-11(21)2-4-12)15(30)32-14-9(5-6-33-28)7-10(16(22,23)24)8-13(14)17(25,26)27/h1-4,7-8,31H
InChIKeyITQUCGUQLMLEMG-UHFFFAOYSA-N
XLogP5.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.84
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171837227?
The IUPAC name of CID 171837227 (CID 171837227) is not available.
What is the SMILES notation for CID 171837227?
The canonical SMILES for CID 171837227 is [B]C([B])(O)N(C(=O)Oc1c(C#CSI)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of CID 171837227?
The InChIKey is ITQUCGUQLMLEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7B2F7INO3S/c19-18(20,31)29(12-3-1-11(21)2-4-12)15(30)32-14-9(5-6-33-28)7-10(16(22,23)24)8-13(14)17(25,26)27/h1-4,7-8,31H.
What are the key properties of CID 171837227?
CID 171837227 has a molecular weight of 598.84 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171837227 is sourced from PubChem (CID 171837227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).