CID 158781453

C43H64B2O7 — CID 158781453

IUPAC—
SMILESC.C.CC.CC.CC.CC.OC(COc1ccc([B]c2ccc(OCC3CO3)cc2)cc1)COc1ccc([B]c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C33H32B2O7.4C2H6.2CH4/c36-27(17-37-28-9-1-23(2-10-28)34-25-5-13-30(14-6-25)39-19-32-21-41-32)18-38-29-11-3-24(4-12-29)35-26-7-15-31(16-8-26)40-20-33-22-42-33;4*1-2;;/h1-16,27,32-33,36H,17-22H2;4*1-2H3;2*1H4
InChIKeyLINFFXZYKUFMNV-UHFFFAOYSA-N
MW714.60 g/mol
LogP6.75
Rot. Bonds16

About CID 158781453

CID 158781453 (PubChem CID 158781453) has the molecular formula C43H64B2O7 and a molecular weight of 714.60 g/mol.

Molecular Properties

Compound NameCID 158781453
PubChem CID158781453
Molecular FormulaC43H64B2O7
Molecular Weight714.60 g/mol
Exact Mass714.48
IUPAC Name—
SMILESC.C.CC.CC.CC.CC.OC(COc1ccc([B]c2ccc(OCC3CO3)cc2)cc1)COc1ccc([B]c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C33H32B2O7.4C2H6.2CH4/c36-27(17-37-28-9-1-23(2-10-28)34-25-5-13-30(14-6-25)39-19-32-21-41-32)18-38-29-11-3-24(4-12-29)35-26-7-15-31(16-8-26)40-20-33-22-42-33;4*1-2;;/h1-16,27,32-33,36H,17-22H2;4*1-2H3;2*1H4
InChIKeyLINFFXZYKUFMNV-UHFFFAOYSA-N
XLogP6.75
TPSA82.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.60
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze CID 158781453 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158781453?
The IUPAC name of CID 158781453 (CID 158781453) is not available.
What is the SMILES notation for CID 158781453?
The canonical SMILES for CID 158781453 is C.C.CC.CC.CC.CC.OC(COc1ccc([B]c2ccc(OCC3CO3)cc2)cc1)COc1ccc([B]c2ccc(OCC3CO3)cc2)cc1.
What is the InChIKey of CID 158781453?
The InChIKey is LINFFXZYKUFMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32B2O7.4C2H6.2CH4/c36-27(17-37-28-9-1-23(2-10-28)34-25-5-13-30(14-6-25)39-19-32-21-41-32)18-38-29-11-3-24(4-12-29)35-26-7-15-31(16-8-26)40-20-33-22-42-33;4*1-2;;/h1-16,27,32-33,36H,17-22H2;4*1-2H3;2*1H4.
What are the key properties of CID 158781453?
CID 158781453 has a molecular weight of 714.60 g/mol, XLogP of 6.75, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158781453 is sourced from PubChem (CID 158781453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).