CID 142511617

C22H18B6ClN5O2 — CID 142511617

IUPAC—
SMILES[B]c1c([B])c([B])c2c([nH]c(=O)n2CCC([B])([B])N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)c1[B]
InChIInChI=1S/C22H18B6ClN5O2/c23-14-15(24)17(26)19-18(16(14)25)31-20(35)33(19)8-5-22(27,28)32-6-3-11(4-7-32)34-13-2-1-10(29)9-12(13)30-21(34)36/h1-2,9,11H,3-8H2,(H,30,36)(H,31,35)
InChIKeyGFCYKMDLZHAVKZ-UHFFFAOYSA-N
MW484.74 g/mol
LogP-2.48
Rot. Bonds5

About CID 142511617

CID 142511617 (PubChem CID 142511617) has the molecular formula C22H18B6ClN5O2 and a molecular weight of 484.74 g/mol.

Molecular Properties

Compound NameCID 142511617
PubChem CID142511617
Molecular FormulaC22H18B6ClN5O2
Molecular Weight484.74 g/mol
Exact Mass485.17
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c([nH]c(=O)n2CCC([B])([B])N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)c1[B]
InChIInChI=1S/C22H18B6ClN5O2/c23-14-15(24)17(26)19-18(16(14)25)31-20(35)33(19)8-5-22(27,28)32-6-3-11(4-7-32)34-13-2-1-10(29)9-12(13)30-21(34)36/h1-2,9,11H,3-8H2,(H,30,36)(H,31,35)
InChIKeyGFCYKMDLZHAVKZ-UHFFFAOYSA-N
XLogP-2.48
TPSA78.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.74
LogP ≤ 5-2.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 142511617?
The IUPAC name of CID 142511617 (CID 142511617) is not available.
What is the SMILES notation for CID 142511617?
The canonical SMILES for CID 142511617 is [B]c1c([B])c([B])c2c([nH]c(=O)n2CCC([B])([B])N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)c1[B].
What is the InChIKey of CID 142511617?
The InChIKey is GFCYKMDLZHAVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18B6ClN5O2/c23-14-15(24)17(26)19-18(16(14)25)31-20(35)33(19)8-5-22(27,28)32-6-3-11(4-7-32)34-13-2-1-10(29)9-12(13)30-21(34)36/h1-2,9,11H,3-8H2,(H,30,36)(H,31,35).
What are the key properties of CID 142511617?
CID 142511617 has a molecular weight of 484.74 g/mol, XLogP of -2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142511617 is sourced from PubChem (CID 142511617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).