CID 146906515

C12H23B2IN3O5P — CID 146906515

IUPAC—
SMILES[B]C1CNCC(COP(=O)(N(C)C)N2CC([B])OC(COI)C2)O1
InChIInChI=1S/C12H23B2IN3O5P/c1-17(2)24(19,21-8-9-3-16-4-11(13)22-9)18-5-10(7-20-15)23-12(14)6-18/h9-12,16H,3-8H2,1-2H3
InChIKeyHEIBBXMPSLNMOG-UHFFFAOYSA-N
MW468.83 g/mol
LogP-0.28
Rot. Bonds7

About CID 146906515

CID 146906515 (PubChem CID 146906515) has the molecular formula C12H23B2IN3O5P and a molecular weight of 468.83 g/mol.

Molecular Properties

Compound NameCID 146906515
PubChem CID146906515
Molecular FormulaC12H23B2IN3O5P
Molecular Weight468.83 g/mol
Exact Mass469.06
IUPAC Name—
SMILES[B]C1CNCC(COP(=O)(N(C)C)N2CC([B])OC(COI)C2)O1
InChIInChI=1S/C12H23B2IN3O5P/c1-17(2)24(19,21-8-9-3-16-4-11(13)22-9)18-5-10(7-20-15)23-12(14)6-18/h9-12,16H,3-8H2,1-2H3
InChIKeyHEIBBXMPSLNMOG-UHFFFAOYSA-N
XLogP-0.28
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.83
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 146906515?
The IUPAC name of CID 146906515 (CID 146906515) is not available.
What is the SMILES notation for CID 146906515?
The canonical SMILES for CID 146906515 is [B]C1CNCC(COP(=O)(N(C)C)N2CC([B])OC(COI)C2)O1.
What is the InChIKey of CID 146906515?
The InChIKey is HEIBBXMPSLNMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23B2IN3O5P/c1-17(2)24(19,21-8-9-3-16-4-11(13)22-9)18-5-10(7-20-15)23-12(14)6-18/h9-12,16H,3-8H2,1-2H3.
What are the key properties of CID 146906515?
CID 146906515 has a molecular weight of 468.83 g/mol, XLogP of -0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146906515 is sourced from PubChem (CID 146906515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).