CID 88551371

C29H29BNO2 — CID 88551371

IUPAC—
SMILESC/C=C(\C=C/C/C=C(\C=C(\C)Nc1ccc(O[B]O)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29BNO2/c1-3-24(25-13-6-4-7-14-25)12-10-11-17-27(26-15-8-5-9-16-26)22-23(2)31-28-18-20-29(21-19-28)33-30-32/h3-10,12-22,31-32H,11H2,1-2H3/b12-10-,23-22-,24-3+,27-17+
InChIKeyQDUQFYMBWNAZJS-GXRBBPDRSA-N
MW434.37 g/mol
LogP7.04
Rot. Bonds10

About CID 88551371

CID 88551371 (PubChem CID 88551371) has the molecular formula C29H29BNO2 and a molecular weight of 434.37 g/mol.

Molecular Properties

Compound NameCID 88551371
PubChem CID88551371
Molecular FormulaC29H29BNO2
Molecular Weight434.37 g/mol
Exact Mass434.23
IUPAC Name—
SMILESC/C=C(\C=C/C/C=C(\C=C(\C)Nc1ccc(O[B]O)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29BNO2/c1-3-24(25-13-6-4-7-14-25)12-10-11-17-27(26-15-8-5-9-16-26)22-23(2)31-28-18-20-29(21-19-28)33-30-32/h3-10,12-22,31-32H,11H2,1-2H3/b12-10-,23-22-,24-3+,27-17+
InChIKeyQDUQFYMBWNAZJS-GXRBBPDRSA-N
XLogP7.04
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88551371?
The IUPAC name of CID 88551371 (CID 88551371) is not available.
What is the SMILES notation for CID 88551371?
The canonical SMILES for CID 88551371 is C/C=C(\C=C/C/C=C(\C=C(\C)Nc1ccc(O[B]O)cc1)c1ccccc1)c1ccccc1.
What is the InChIKey of CID 88551371?
The InChIKey is QDUQFYMBWNAZJS-GXRBBPDRSA-N. The full InChI is InChI=1S/C29H29BNO2/c1-3-24(25-13-6-4-7-14-25)12-10-11-17-27(26-15-8-5-9-16-26)22-23(2)31-28-18-20-29(21-19-28)33-30-32/h3-10,12-22,31-32H,11H2,1-2H3/b12-10-,23-22-,24-3+,27-17+.
What are the key properties of CID 88551371?
CID 88551371 has a molecular weight of 434.37 g/mol, XLogP of 7.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88551371 is sourced from PubChem (CID 88551371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).