CID 58498891

C28H32BN2O2 — CID 58498891

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2cc(-c3ccc4c(c3)CC([C@@H]3CCCN3)=N4)ccc2c1
InChIInChI=1S/C28H32BN2O2/c1-27(2,32)28(3,4)33-29-23-11-9-19-14-18(7-8-21(19)16-23)20-10-12-24-22(15-20)17-26(31-24)25-6-5-13-30-25/h7-12,14-16,25,30,32H,5-6,13,17H2,1-4H3/t25-/m0/s1
InChIKeySHRUZRYURFTVRT-VWLOTQADSA-N
MW439.39 g/mol
LogP4.70
Rot. Bonds6

About CID 58498891

CID 58498891 (PubChem CID 58498891) has the molecular formula C28H32BN2O2 and a molecular weight of 439.39 g/mol.

Molecular Properties

Compound NameCID 58498891
PubChem CID58498891
Molecular FormulaC28H32BN2O2
Molecular Weight439.39 g/mol
Exact Mass439.26
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2cc(-c3ccc4c(c3)CC([C@@H]3CCCN3)=N4)ccc2c1
InChIInChI=1S/C28H32BN2O2/c1-27(2,32)28(3,4)33-29-23-11-9-19-14-18(7-8-21(19)16-23)20-10-12-24-22(15-20)17-26(31-24)25-6-5-13-30-25/h7-12,14-16,25,30,32H,5-6,13,17H2,1-4H3/t25-/m0/s1
InChIKeySHRUZRYURFTVRT-VWLOTQADSA-N
XLogP4.70
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 58498891?
The IUPAC name of CID 58498891 (CID 58498891) is not available.
What is the SMILES notation for CID 58498891?
The canonical SMILES for CID 58498891 is CC(C)(O)C(C)(C)O[B]c1ccc2cc(-c3ccc4c(c3)CC([C@@H]3CCCN3)=N4)ccc2c1.
What is the InChIKey of CID 58498891?
The InChIKey is SHRUZRYURFTVRT-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32BN2O2/c1-27(2,32)28(3,4)33-29-23-11-9-19-14-18(7-8-21(19)16-23)20-10-12-24-22(15-20)17-26(31-24)25-6-5-13-30-25/h7-12,14-16,25,30,32H,5-6,13,17H2,1-4H3/t25-/m0/s1.
What are the key properties of CID 58498891?
CID 58498891 has a molecular weight of 439.39 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58498891 is sourced from PubChem (CID 58498891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).