CID 159807031

C34H39BBrN2O6 — CID 159807031

IUPAC—
SMILESCC(C)(C)OC(=O)c1cccc(O[B]O)c1.Cc1cccnc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1Br
InChIInChI=1S/C17H19NO2.C11H14BO4.C6H6BrN/c1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-17(2,3)4;1-11(2,3)15-10(13)8-5-4-6-9(7-8)16-12-14;1-5-3-2-4-8-6(5)7/h5-11H,1-4H3;4-7,14H,1-3H3;2-4H,1H3
InChIKeyZHAIRCWBUFSRAB-UHFFFAOYSA-N
MW662.41 g/mol
LogP7.71
Rot. Bonds5

About CID 159807031

CID 159807031 (PubChem CID 159807031) has the molecular formula C34H39BBrN2O6 and a molecular weight of 662.41 g/mol.

Molecular Properties

Compound NameCID 159807031
PubChem CID159807031
Molecular FormulaC34H39BBrN2O6
Molecular Weight662.41 g/mol
Exact Mass661.21
IUPAC Name—
SMILESCC(C)(C)OC(=O)c1cccc(O[B]O)c1.Cc1cccnc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1Br
InChIInChI=1S/C17H19NO2.C11H14BO4.C6H6BrN/c1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-17(2,3)4;1-11(2,3)15-10(13)8-5-4-6-9(7-8)16-12-14;1-5-3-2-4-8-6(5)7/h5-11H,1-4H3;4-7,14H,1-3H3;2-4H,1H3
InChIKeyZHAIRCWBUFSRAB-UHFFFAOYSA-N
XLogP7.71
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.41
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 159807031 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 159807031?
The IUPAC name of CID 159807031 (CID 159807031) is not available.
What is the SMILES notation for CID 159807031?
The canonical SMILES for CID 159807031 is CC(C)(C)OC(=O)c1cccc(O[B]O)c1.Cc1cccnc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1Br.
What is the InChIKey of CID 159807031?
The InChIKey is ZHAIRCWBUFSRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2.C11H14BO4.C6H6BrN/c1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-17(2,3)4;1-11(2,3)15-10(13)8-5-4-6-9(7-8)16-12-14;1-5-3-2-4-8-6(5)7/h5-11H,1-4H3;4-7,14H,1-3H3;2-4H,1H3.
What are the key properties of CID 159807031?
CID 159807031 has a molecular weight of 662.41 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159807031 is sourced from PubChem (CID 159807031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).