CID 161277155

C18H11BCl3N4O4S2 — CID 161277155

IUPAC—
SMILESClc1ccnc(Cl)n1.O=Cc1ccc(-c2ccnc(Cl)n2)s1.O=Cc1ccc(O[B]O)s1
InChIInChI=1S/C9H5ClN2OS.C5H4BO3S.C4H2Cl2N2/c10-9-11-4-3-7(12-9)8-2-1-6(5-13)14-8;7-3-4-1-2-5(10-4)9-6-8;5-3-1-2-7-4(6)8-3/h1-5H;1-3,8H;1-2H
InChIKeyHIBNNNWLKIGTBJ-UHFFFAOYSA-N
MW528.62 g/mol
LogP4.92
Rot. Bonds5

About CID 161277155

CID 161277155 (PubChem CID 161277155) has the molecular formula C18H11BCl3N4O4S2 and a molecular weight of 528.62 g/mol.

Molecular Properties

Compound NameCID 161277155
PubChem CID161277155
Molecular FormulaC18H11BCl3N4O4S2
Molecular Weight528.62 g/mol
Exact Mass526.94
IUPAC Name—
SMILESClc1ccnc(Cl)n1.O=Cc1ccc(-c2ccnc(Cl)n2)s1.O=Cc1ccc(O[B]O)s1
InChIInChI=1S/C9H5ClN2OS.C5H4BO3S.C4H2Cl2N2/c10-9-11-4-3-7(12-9)8-2-1-6(5-13)14-8;7-3-4-1-2-5(10-4)9-6-8;5-3-1-2-7-4(6)8-3/h1-5H;1-3,8H;1-2H
InChIKeyHIBNNNWLKIGTBJ-UHFFFAOYSA-N
XLogP4.92
TPSA115.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161277155?
The IUPAC name of CID 161277155 (CID 161277155) is not available.
What is the SMILES notation for CID 161277155?
The canonical SMILES for CID 161277155 is Clc1ccnc(Cl)n1.O=Cc1ccc(-c2ccnc(Cl)n2)s1.O=Cc1ccc(O[B]O)s1.
What is the InChIKey of CID 161277155?
The InChIKey is HIBNNNWLKIGTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2OS.C5H4BO3S.C4H2Cl2N2/c10-9-11-4-3-7(12-9)8-2-1-6(5-13)14-8;7-3-4-1-2-5(10-4)9-6-8;5-3-1-2-7-4(6)8-3/h1-5H;1-3,8H;1-2H.
What are the key properties of CID 161277155?
CID 161277155 has a molecular weight of 528.62 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161277155 is sourced from PubChem (CID 161277155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).