CID 57168249

C32H20BN6O6 — CID 57168249

IUPAC—
SMILESO=[N+]([O-])c1cc(/N=N/c2ccccc2)c2ccccc2c1O[B]Oc1c([N+](=O)[O-])cc(/N=N/c2ccccc2)c2ccccc12
InChIInChI=1S/C32H20BN6O6/c40-38(41)29-19-27(36-34-21-11-3-1-4-12-21)23-15-7-9-17-25(23)31(29)44-33-45-32-26-18-10-8-16-24(26)28(20-30(32)39(42)43)37-35-22-13-5-2-6-14-22/h1-20H/b36-34+,37-35+
InChIKeyIAJHCVOWNJLLNG-VHJMTFITSA-N
MW595.36 g/mol
LogP9.63
Rot. Bonds10

About CID 57168249

CID 57168249 (PubChem CID 57168249) has the molecular formula C32H20BN6O6 and a molecular weight of 595.36 g/mol.

Molecular Properties

Compound NameCID 57168249
PubChem CID57168249
Molecular FormulaC32H20BN6O6
Molecular Weight595.36 g/mol
Exact Mass595.15
IUPAC Name—
SMILESO=[N+]([O-])c1cc(/N=N/c2ccccc2)c2ccccc2c1O[B]Oc1c([N+](=O)[O-])cc(/N=N/c2ccccc2)c2ccccc12
InChIInChI=1S/C32H20BN6O6/c40-38(41)29-19-27(36-34-21-11-3-1-4-12-21)23-15-7-9-17-25(23)31(29)44-33-45-32-26-18-10-8-16-24(26)28(20-30(32)39(42)43)37-35-22-13-5-2-6-14-22/h1-20H/b36-34+,37-35+
InChIKeyIAJHCVOWNJLLNG-VHJMTFITSA-N
XLogP9.63
TPSA154.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.36
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 57168249?
The IUPAC name of CID 57168249 (CID 57168249) is not available.
What is the SMILES notation for CID 57168249?
The canonical SMILES for CID 57168249 is O=[N+]([O-])c1cc(/N=N/c2ccccc2)c2ccccc2c1O[B]Oc1c([N+](=O)[O-])cc(/N=N/c2ccccc2)c2ccccc12.
What is the InChIKey of CID 57168249?
The InChIKey is IAJHCVOWNJLLNG-VHJMTFITSA-N. The full InChI is InChI=1S/C32H20BN6O6/c40-38(41)29-19-27(36-34-21-11-3-1-4-12-21)23-15-7-9-17-25(23)31(29)44-33-45-32-26-18-10-8-16-24(26)28(20-30(32)39(42)43)37-35-22-13-5-2-6-14-22/h1-20H/b36-34+,37-35+.
What are the key properties of CID 57168249?
CID 57168249 has a molecular weight of 595.36 g/mol, XLogP of 9.63, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57168249 is sourced from PubChem (CID 57168249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).