CID 58405454

C14H21BN3O3Si — CID 58405454

IUPAC—
SMILESC[Si](C)(C)CCOCn1ncc(O[B]O)c1-c1ccccn1
InChIInChI=1S/C14H21BN3O3Si/c1-22(2,3)9-8-20-11-18-14(12-6-4-5-7-16-12)13(10-17-18)21-15-19/h4-7,10,19H,8-9,11H2,1-3H3
InChIKeyYIHQJMVIRHOJIY-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.16
Rot. Bonds8

About CID 58405454

CID 58405454 (PubChem CID 58405454) has the molecular formula C14H21BN3O3Si and a molecular weight of 318.24 g/mol.

Molecular Properties

Compound NameCID 58405454
PubChem CID58405454
Molecular FormulaC14H21BN3O3Si
Molecular Weight318.24 g/mol
Exact Mass318.14
IUPAC Name—
SMILESC[Si](C)(C)CCOCn1ncc(O[B]O)c1-c1ccccn1
InChIInChI=1S/C14H21BN3O3Si/c1-22(2,3)9-8-20-11-18-14(12-6-4-5-7-16-12)13(10-17-18)21-15-19/h4-7,10,19H,8-9,11H2,1-3H3
InChIKeyYIHQJMVIRHOJIY-UHFFFAOYSA-N
XLogP2.16
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58405454?
The IUPAC name of CID 58405454 (CID 58405454) is not available.
What is the SMILES notation for CID 58405454?
The canonical SMILES for CID 58405454 is C[Si](C)(C)CCOCn1ncc(O[B]O)c1-c1ccccn1.
What is the InChIKey of CID 58405454?
The InChIKey is YIHQJMVIRHOJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BN3O3Si/c1-22(2,3)9-8-20-11-18-14(12-6-4-5-7-16-12)13(10-17-18)21-15-19/h4-7,10,19H,8-9,11H2,1-3H3.
What are the key properties of CID 58405454?
CID 58405454 has a molecular weight of 318.24 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58405454 is sourced from PubChem (CID 58405454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).