CID 134974333

C21H34BNO4Si — CID 134974333

IUPAC—
SMILES[B][C@@H]1C[C@H]([C@H]2O[C@@H](C)OC[C@H]2O[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)O1
InChIInChI=1S/C21H34BNO4Si/c1-15-24-14-18(27-28(5,6)21(2,3)4)20(25-15)17-12-19(22)26-23(17)13-16-10-8-7-9-11-16/h7-11,15,17-20H,12-14H2,1-6H3/t15-,17+,18+,19-,20+/m0/s1
InChIKeyPNFJUPAZBGBOKC-FAJAVTLNSA-N
MW403.40 g/mol
LogP3.84
Rot. Bonds5

About CID 134974333

CID 134974333 (PubChem CID 134974333) has the molecular formula C21H34BNO4Si and a molecular weight of 403.40 g/mol.

Molecular Properties

Compound NameCID 134974333
PubChem CID134974333
Molecular FormulaC21H34BNO4Si
Molecular Weight403.40 g/mol
Exact Mass403.24
IUPAC Name—
SMILES[B][C@@H]1C[C@H]([C@H]2O[C@@H](C)OC[C@H]2O[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)O1
InChIInChI=1S/C21H34BNO4Si/c1-15-24-14-18(27-28(5,6)21(2,3)4)20(25-15)17-12-19(22)26-23(17)13-16-10-8-7-9-11-16/h7-11,15,17-20H,12-14H2,1-6H3/t15-,17+,18+,19-,20+/m0/s1
InChIKeyPNFJUPAZBGBOKC-FAJAVTLNSA-N
XLogP3.84
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 134974333?
The IUPAC name of CID 134974333 (CID 134974333) is not available.
What is the SMILES notation for CID 134974333?
The canonical SMILES for CID 134974333 is [B][C@@H]1C[C@H]([C@H]2O[C@@H](C)OC[C@H]2O[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)O1.
What is the InChIKey of CID 134974333?
The InChIKey is PNFJUPAZBGBOKC-FAJAVTLNSA-N. The full InChI is InChI=1S/C21H34BNO4Si/c1-15-24-14-18(27-28(5,6)21(2,3)4)20(25-15)17-12-19(22)26-23(17)13-16-10-8-7-9-11-16/h7-11,15,17-20H,12-14H2,1-6H3/t15-,17+,18+,19-,20+/m0/s1.
What are the key properties of CID 134974333?
CID 134974333 has a molecular weight of 403.40 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134974333 is sourced from PubChem (CID 134974333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).