CID 174062172

C24H15B5N8O2 — CID 174062172

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(N)n3c(=O)n(Cc4ncoc4C)nc3c2-c2cc(C)c3[nH]ncc3c2)c([B])c1[B]
InChIInChI=1S/C24H15B5N8O2/c1-8-3-10(4-11-5-32-34-20(8)11)13-21(14-15(25)17(27)19(29)18(28)16(14)26)33-23(30)37-22(13)35-36(24(37)38)6-12-9(2)39-7-31-12/h3-5,7H,6H2,1-2H3,(H2,30,33)(H,32,34)
InChIKeyZBLDXASIRKAFSS-UHFFFAOYSA-N
MW501.50 g/mol
LogP-2.69
Rot. Bonds4

About CID 174062172

CID 174062172 (PubChem CID 174062172) has the molecular formula C24H15B5N8O2 and a molecular weight of 501.50 g/mol.

Molecular Properties

Compound NameCID 174062172
PubChem CID174062172
Molecular FormulaC24H15B5N8O2
Molecular Weight501.50 g/mol
Exact Mass502.18
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(N)n3c(=O)n(Cc4ncoc4C)nc3c2-c2cc(C)c3[nH]ncc3c2)c([B])c1[B]
InChIInChI=1S/C24H15B5N8O2/c1-8-3-10(4-11-5-32-34-20(8)11)13-21(14-15(25)17(27)19(29)18(28)16(14)26)33-23(30)37-22(13)35-36(24(37)38)6-12-9(2)39-7-31-12/h3-5,7H,6H2,1-2H3,(H2,30,33)(H,32,34)
InChIKeyZBLDXASIRKAFSS-UHFFFAOYSA-N
XLogP-2.69
TPSA132.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 5-2.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 174062172?
The IUPAC name of CID 174062172 (CID 174062172) is not available.
What is the SMILES notation for CID 174062172?
The canonical SMILES for CID 174062172 is [B]c1c([B])c([B])c(-c2nc(N)n3c(=O)n(Cc4ncoc4C)nc3c2-c2cc(C)c3[nH]ncc3c2)c([B])c1[B].
What is the InChIKey of CID 174062172?
The InChIKey is ZBLDXASIRKAFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15B5N8O2/c1-8-3-10(4-11-5-32-34-20(8)11)13-21(14-15(25)17(27)19(29)18(28)16(14)26)33-23(30)37-22(13)35-36(24(37)38)6-12-9(2)39-7-31-12/h3-5,7H,6H2,1-2H3,(H2,30,33)(H,32,34).
What are the key properties of CID 174062172?
CID 174062172 has a molecular weight of 501.50 g/mol, XLogP of -2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174062172 is sourced from PubChem (CID 174062172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).