CID 89219235

C19H15BN8S — CID 89219235

IUPAC—
SMILES[B]c1ccc(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)nc1
InChIInChI=1S/C19H15BN8S/c1-11-10-28-16(12-6-23-24-7-12)9-22-19(28)18(25-11)26-17-5-15(27-29-17)4-14-3-2-13(20)8-21-14/h2-3,5-10H,4H2,1H3,(H,23,24)(H,25,26)
InChIKeyRSJYAWLETWAGHL-UHFFFAOYSA-N
MW398.26 g/mol
LogP2.41
Rot. Bonds5

About CID 89219235

CID 89219235 (PubChem CID 89219235) has the molecular formula C19H15BN8S and a molecular weight of 398.26 g/mol.

Molecular Properties

Compound NameCID 89219235
PubChem CID89219235
Molecular FormulaC19H15BN8S
Molecular Weight398.26 g/mol
Exact Mass398.12
IUPAC Name—
SMILES[B]c1ccc(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)nc1
InChIInChI=1S/C19H15BN8S/c1-11-10-28-16(12-6-23-24-7-12)9-22-19(28)18(25-11)26-17-5-15(27-29-17)4-14-3-2-13(20)8-21-14/h2-3,5-10H,4H2,1H3,(H,23,24)(H,25,26)
InChIKeyRSJYAWLETWAGHL-UHFFFAOYSA-N
XLogP2.41
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 89219235?
The IUPAC name of CID 89219235 (CID 89219235) is not available.
What is the SMILES notation for CID 89219235?
The canonical SMILES for CID 89219235 is [B]c1ccc(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)nc1.
What is the InChIKey of CID 89219235?
The InChIKey is RSJYAWLETWAGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BN8S/c1-11-10-28-16(12-6-23-24-7-12)9-22-19(28)18(25-11)26-17-5-15(27-29-17)4-14-3-2-13(20)8-21-14/h2-3,5-10H,4H2,1H3,(H,23,24)(H,25,26).
What are the key properties of CID 89219235?
CID 89219235 has a molecular weight of 398.26 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89219235 is sourced from PubChem (CID 89219235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).