CID 159842632

C36H41BClN10O6S2 — CID 159842632

IUPAC—
SMILESCS(=O)(=O)c1ccc([B]O)cc1.Cc1cnc(-c2ccc(S(C)(=O)=O)cc2)nc1Nc1cc(C2CC2)[nH]n1.Cc1cnc(Cl)nc1Nc1cc(C2CC2)[nH]n1.O
InChIInChI=1S/C18H19N5O2S.C11H12ClN5.C7H8BO3S.H2O/c1-11-10-19-18(13-5-7-14(8-6-13)26(2,24)25)21-17(11)20-16-9-15(22-23-16)12-3-4-12;1-6-5-13-11(12)15-10(6)14-9-4-8(16-17-9)7-2-3-7;1-12(10,11)7-4-2-6(8-9)3-5-7;/h5-10,12H,3-4H2,1-2H3,(H2,19,20,21,22,23);4-5,7H,2-3H2,1H3,(H2,13,14,15,16,17);2-5,9H,1H3;1H2
InChIKeyYSQUSNFHBZXGDL-UHFFFAOYSA-N
MW820.19 g/mol
LogP4.48
Rot. Bonds10

About CID 159842632

CID 159842632 (PubChem CID 159842632) has the molecular formula C36H41BClN10O6S2 and a molecular weight of 820.19 g/mol.

Molecular Properties

Compound NameCID 159842632
PubChem CID159842632
Molecular FormulaC36H41BClN10O6S2
Molecular Weight820.19 g/mol
Exact Mass819.24
IUPAC Name—
SMILESCS(=O)(=O)c1ccc([B]O)cc1.Cc1cnc(-c2ccc(S(C)(=O)=O)cc2)nc1Nc1cc(C2CC2)[nH]n1.Cc1cnc(Cl)nc1Nc1cc(C2CC2)[nH]n1.O
InChIInChI=1S/C18H19N5O2S.C11H12ClN5.C7H8BO3S.H2O/c1-11-10-19-18(13-5-7-14(8-6-13)26(2,24)25)21-17(11)20-16-9-15(22-23-16)12-3-4-12;1-6-5-13-11(12)15-10(6)14-9-4-8(16-17-9)7-2-3-7;1-12(10,11)7-4-2-6(8-9)3-5-7;/h5-10,12H,3-4H2,1-2H3,(H2,19,20,21,22,23);4-5,7H,2-3H2,1H3,(H2,13,14,15,16,17);2-5,9H,1H3;1H2
InChIKeyYSQUSNFHBZXGDL-UHFFFAOYSA-N
XLogP4.48
TPSA252.99 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.19
LogP ≤ 54.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze CID 159842632 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159842632?
The IUPAC name of CID 159842632 (CID 159842632) is not available.
What is the SMILES notation for CID 159842632?
The canonical SMILES for CID 159842632 is CS(=O)(=O)c1ccc([B]O)cc1.Cc1cnc(-c2ccc(S(C)(=O)=O)cc2)nc1Nc1cc(C2CC2)[nH]n1.Cc1cnc(Cl)nc1Nc1cc(C2CC2)[nH]n1.O.
What is the InChIKey of CID 159842632?
The InChIKey is YSQUSNFHBZXGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S.C11H12ClN5.C7H8BO3S.H2O/c1-11-10-19-18(13-5-7-14(8-6-13)26(2,24)25)21-17(11)20-16-9-15(22-23-16)12-3-4-12;1-6-5-13-11(12)15-10(6)14-9-4-8(16-17-9)7-2-3-7;1-12(10,11)7-4-2-6(8-9)3-5-7;/h5-10,12H,3-4H2,1-2H3,(H2,19,20,21,22,23);4-5,7H,2-3H2,1H3,(H2,13,14,15,16,17);2-5,9H,1H3;1H2.
What are the key properties of CID 159842632?
CID 159842632 has a molecular weight of 820.19 g/mol, XLogP of 4.48, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159842632 is sourced from PubChem (CID 159842632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).