CID 88941935

C23H14BN11 — CID 88941935

IUPAC—
SMILES[B]c1ccc(-c2cc(-c3cccc(-c4nn[nH]n4)n3)nc(-c3cccc(-c4nn[nH]n4)n3)c2)cc1
InChIInChI=1S/C23H14BN11/c24-15-9-7-13(8-10-15)14-11-20(16-3-1-5-18(25-16)22-28-32-33-29-22)27-21(12-14)17-4-2-6-19(26-17)23-30-34-35-31-23/h1-12H,(H,28,29,32,33)(H,30,31,34,35)
InChIKeyOXKVUMSXEVOSCF-UHFFFAOYSA-N
MW455.25 g/mol
LogP2.03
Rot. Bonds5

About CID 88941935

CID 88941935 (PubChem CID 88941935) has the molecular formula C23H14BN11 and a molecular weight of 455.25 g/mol.

Molecular Properties

Compound NameCID 88941935
PubChem CID88941935
Molecular FormulaC23H14BN11
Molecular Weight455.25 g/mol
Exact Mass455.15
IUPAC Name—
SMILES[B]c1ccc(-c2cc(-c3cccc(-c4nn[nH]n4)n3)nc(-c3cccc(-c4nn[nH]n4)n3)c2)cc1
InChIInChI=1S/C23H14BN11/c24-15-9-7-13(8-10-15)14-11-20(16-3-1-5-18(25-16)22-28-32-33-29-22)27-21(12-14)17-4-2-6-19(26-17)23-30-34-35-31-23/h1-12H,(H,28,29,32,33)(H,30,31,34,35)
InChIKeyOXKVUMSXEVOSCF-UHFFFAOYSA-N
XLogP2.03
TPSA147.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.25
LogP ≤ 52.03
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 88941935?
The IUPAC name of CID 88941935 (CID 88941935) is not available.
What is the SMILES notation for CID 88941935?
The canonical SMILES for CID 88941935 is [B]c1ccc(-c2cc(-c3cccc(-c4nn[nH]n4)n3)nc(-c3cccc(-c4nn[nH]n4)n3)c2)cc1.
What is the InChIKey of CID 88941935?
The InChIKey is OXKVUMSXEVOSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BN11/c24-15-9-7-13(8-10-15)14-11-20(16-3-1-5-18(25-16)22-28-32-33-29-22)27-21(12-14)17-4-2-6-19(26-17)23-30-34-35-31-23/h1-12H,(H,28,29,32,33)(H,30,31,34,35).
What are the key properties of CID 88941935?
CID 88941935 has a molecular weight of 455.25 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88941935 is sourced from PubChem (CID 88941935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).