CID 157152547

C28H47BN4NaO2Si2 — CID 157152547

IUPAC—
SMILESCC(C)(C)[Si](C)(C)N1CCc2cc(C=O)cnc21.CC(C)(C)[Si](C)(C)N1CCc2cc(CO)cnc21.[B].[H-].[Na+]
InChIInChI=1S/C14H24N2OSi.C14H22N2OSi.B.Na.H/c2*1-14(2,3)18(4,5)16-7-6-12-8-11(10-17)9-15-13(12)16;;;/h8-9,17H,6-7,10H2,1-5H3;8-10H,6-7H2,1-5H3;;;/q;;;+1;-1
InChIKeyIQBKMNKNLBJLIF-UHFFFAOYSA-N
MW561.68 g/mol
LogP2.94
Rot. Bonds4

About CID 157152547

CID 157152547 (PubChem CID 157152547) has the molecular formula C28H47BN4NaO2Si2 and a molecular weight of 561.68 g/mol.

Molecular Properties

Compound NameCID 157152547
PubChem CID157152547
Molecular FormulaC28H47BN4NaO2Si2
Molecular Weight561.68 g/mol
Exact Mass561.32
IUPAC Name—
SMILESCC(C)(C)[Si](C)(C)N1CCc2cc(C=O)cnc21.CC(C)(C)[Si](C)(C)N1CCc2cc(CO)cnc21.[B].[H-].[Na+]
InChIInChI=1S/C14H24N2OSi.C14H22N2OSi.B.Na.H/c2*1-14(2,3)18(4,5)16-7-6-12-8-11(10-17)9-15-13(12)16;;;/h8-9,17H,6-7,10H2,1-5H3;8-10H,6-7H2,1-5H3;;;/q;;;+1;-1
InChIKeyIQBKMNKNLBJLIF-UHFFFAOYSA-N
XLogP2.94
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157152547?
The IUPAC name of CID 157152547 (CID 157152547) is not available.
What is the SMILES notation for CID 157152547?
The canonical SMILES for CID 157152547 is CC(C)(C)[Si](C)(C)N1CCc2cc(C=O)cnc21.CC(C)(C)[Si](C)(C)N1CCc2cc(CO)cnc21.[B].[H-].[Na+].
What is the InChIKey of CID 157152547?
The InChIKey is IQBKMNKNLBJLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OSi.C14H22N2OSi.B.Na.H/c2*1-14(2,3)18(4,5)16-7-6-12-8-11(10-17)9-15-13(12)16;;;/h8-9,17H,6-7,10H2,1-5H3;8-10H,6-7H2,1-5H3;;;/q;;;+1;-1.
What are the key properties of CID 157152547?
CID 157152547 has a molecular weight of 561.68 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157152547 is sourced from PubChem (CID 157152547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).