CID 160666453

C38H51BBrN4O6S2 — CID 160666453

IUPAC—
SMILESCNS(=O)(=O)c1ccc(CC2CCCCC2)c(-c2ccncc2)c1.CNS(=O)(=O)c1ccc(CC2CCCCC2)c(Br)c1.O.O[B]c1ccncc1
InChIInChI=1S/C19H24N2O2S.C14H20BrNO2S.C5H5BNO.H2O/c1-20-24(22,23)18-8-7-17(13-15-5-3-2-4-6-15)19(14-18)16-9-11-21-12-10-16;1-16-19(17,18)13-8-7-12(14(15)10-13)9-11-5-3-2-4-6-11;8-6-5-1-3-7-4-2-5;/h7-12,14-15,20H,2-6,13H2,1H3;7-8,10-11,16H,2-6,9H2,1H3;1-4,8H;1H2
InChIKeyYCFBHGBBJRPVRR-UHFFFAOYSA-N
MW814.70 g/mol
LogP5.75
Rot. Bonds10

About CID 160666453

CID 160666453 (PubChem CID 160666453) has the molecular formula C38H51BBrN4O6S2 and a molecular weight of 814.70 g/mol.

Molecular Properties

Compound NameCID 160666453
PubChem CID160666453
Molecular FormulaC38H51BBrN4O6S2
Molecular Weight814.70 g/mol
Exact Mass813.25
IUPAC Name—
SMILESCNS(=O)(=O)c1ccc(CC2CCCCC2)c(-c2ccncc2)c1.CNS(=O)(=O)c1ccc(CC2CCCCC2)c(Br)c1.O.O[B]c1ccncc1
InChIInChI=1S/C19H24N2O2S.C14H20BrNO2S.C5H5BNO.H2O/c1-20-24(22,23)18-8-7-17(13-15-5-3-2-4-6-15)19(14-18)16-9-11-21-12-10-16;1-16-19(17,18)13-8-7-12(14(15)10-13)9-11-5-3-2-4-6-11;8-6-5-1-3-7-4-2-5;/h7-12,14-15,20H,2-6,13H2,1H3;7-8,10-11,16H,2-6,9H2,1H3;1-4,8H;1H2
InChIKeyYCFBHGBBJRPVRR-UHFFFAOYSA-N
XLogP5.75
TPSA169.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.70
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 160666453?
The IUPAC name of CID 160666453 (CID 160666453) is not available.
What is the SMILES notation for CID 160666453?
The canonical SMILES for CID 160666453 is CNS(=O)(=O)c1ccc(CC2CCCCC2)c(-c2ccncc2)c1.CNS(=O)(=O)c1ccc(CC2CCCCC2)c(Br)c1.O.O[B]c1ccncc1.
What is the InChIKey of CID 160666453?
The InChIKey is YCFBHGBBJRPVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S.C14H20BrNO2S.C5H5BNO.H2O/c1-20-24(22,23)18-8-7-17(13-15-5-3-2-4-6-15)19(14-18)16-9-11-21-12-10-16;1-16-19(17,18)13-8-7-12(14(15)10-13)9-11-5-3-2-4-6-11;8-6-5-1-3-7-4-2-5;/h7-12,14-15,20H,2-6,13H2,1H3;7-8,10-11,16H,2-6,9H2,1H3;1-4,8H;1H2.
What are the key properties of CID 160666453?
CID 160666453 has a molecular weight of 814.70 g/mol, XLogP of 5.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160666453 is sourced from PubChem (CID 160666453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).