CID 68548487

C21H34BN2O5Si — CID 68548487

IUPAC—
SMILESC[Si](C)O[C@@H](C1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)nc2)C(=O)O1)C(C)(C)C
InChIInChI=1S/C21H34BN2O5Si/c1-19(2,3)17(27-30(8)9)15-13-24(18(25)26-15)14-10-11-16(23-12-14)22-28-20(4,5)21(6,7)29-22/h10-12,15,17H,13H2,1-9H3/t15?,17-/m0/s1
InChIKeyHMVTXVAQCGUKTE-LWKPJOBUSA-N
MW433.41 g/mol
LogP3.39
Rot. Bonds5

About CID 68548487

CID 68548487 (PubChem CID 68548487) has the molecular formula C21H34BN2O5Si and a molecular weight of 433.41 g/mol.

Molecular Properties

Compound NameCID 68548487
PubChem CID68548487
Molecular FormulaC21H34BN2O5Si
Molecular Weight433.41 g/mol
Exact Mass433.23
IUPAC Name—
SMILESC[Si](C)O[C@@H](C1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)nc2)C(=O)O1)C(C)(C)C
InChIInChI=1S/C21H34BN2O5Si/c1-19(2,3)17(27-30(8)9)15-13-24(18(25)26-15)14-10-11-16(23-12-14)22-28-20(4,5)21(6,7)29-22/h10-12,15,17H,13H2,1-9H3/t15?,17-/m0/s1
InChIKeyHMVTXVAQCGUKTE-LWKPJOBUSA-N
XLogP3.39
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 68548487?
The IUPAC name of CID 68548487 (CID 68548487) is not available.
What is the SMILES notation for CID 68548487?
The canonical SMILES for CID 68548487 is C[Si](C)O[C@@H](C1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)nc2)C(=O)O1)C(C)(C)C.
What is the InChIKey of CID 68548487?
The InChIKey is HMVTXVAQCGUKTE-LWKPJOBUSA-N. The full InChI is InChI=1S/C21H34BN2O5Si/c1-19(2,3)17(27-30(8)9)15-13-24(18(25)26-15)14-10-11-16(23-12-14)22-28-20(4,5)21(6,7)29-22/h10-12,15,17H,13H2,1-9H3/t15?,17-/m0/s1.
What are the key properties of CID 68548487?
CID 68548487 has a molecular weight of 433.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68548487 is sourced from PubChem (CID 68548487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).