CID 156872300

C26H43BFIN5O4- — CID 156872300

IUPAC—
SMILESCCN(C[C@H]1CCC(C)(C)OC1)c1ncnc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@]2(O)B2C[I-]2)c1F
InChIInChI=1S/C26H43BFIN5O4/c1-7-33(13-18-8-10-25(5,6)37-14-18)22-20(28)21(31-17-32-22)30-12-19-9-11-34(23(35)38-24(2,3)4)15-26(19,36)27-16-29-27/h17-19,36H,7-16H2,1-6H3,(H,30,31,32)/q-1/t18-,19+,26+/m1/s1
InChIKeyQBSPKJYDMXVRQJ-MVYHEMRASA-N
MW646.38 g/mol
LogP0.22
Rot. Bonds8

About CID 156872300

CID 156872300 (PubChem CID 156872300) has the molecular formula C26H43BFIN5O4- and a molecular weight of 646.38 g/mol.

Molecular Properties

Compound NameCID 156872300
PubChem CID156872300
Molecular FormulaC26H43BFIN5O4-
Molecular Weight646.38 g/mol
Exact Mass646.24
IUPAC Name—
SMILESCCN(C[C@H]1CCC(C)(C)OC1)c1ncnc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@]2(O)B2C[I-]2)c1F
InChIInChI=1S/C26H43BFIN5O4/c1-7-33(13-18-8-10-25(5,6)37-14-18)22-20(28)21(31-17-32-22)30-12-19-9-11-34(23(35)38-24(2,3)4)15-26(19,36)27-16-29-27/h17-19,36H,7-16H2,1-6H3,(H,30,31,32)/q-1/t18-,19+,26+/m1/s1
InChIKeyQBSPKJYDMXVRQJ-MVYHEMRASA-N
XLogP0.22
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.38
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 156872300 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 156872300?
The IUPAC name of CID 156872300 (CID 156872300) is not available.
What is the SMILES notation for CID 156872300?
The canonical SMILES for CID 156872300 is CCN(C[C@H]1CCC(C)(C)OC1)c1ncnc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@]2(O)B2C[I-]2)c1F.
What is the InChIKey of CID 156872300?
The InChIKey is QBSPKJYDMXVRQJ-MVYHEMRASA-N. The full InChI is InChI=1S/C26H43BFIN5O4/c1-7-33(13-18-8-10-25(5,6)37-14-18)22-20(28)21(31-17-32-22)30-12-19-9-11-34(23(35)38-24(2,3)4)15-26(19,36)27-16-29-27/h17-19,36H,7-16H2,1-6H3,(H,30,31,32)/q-1/t18-,19+,26+/m1/s1.
What are the key properties of CID 156872300?
CID 156872300 has a molecular weight of 646.38 g/mol, XLogP of 0.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156872300 is sourced from PubChem (CID 156872300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).