CID 123814432

C25H44BN2O4 — CID 123814432

IUPAC—
SMILESCCC(CC(C)C(C)CNc1cc([B]OC(C)(C)C(C)(C)O)ccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H44BN2O4/c1-11-19(22(29)31-23(4,5)6)14-17(2)18(3)16-28-21-15-20(12-13-27-21)26-32-25(9,10)24(7,8)30/h12-13,15,17-19,30H,11,14,16H2,1-10H3,(H,27,28)
InChIKeyWFIIMLOSYSETFU-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.33
Rot. Bonds12

About CID 123814432

CID 123814432 (PubChem CID 123814432) has the molecular formula C25H44BN2O4 and a molecular weight of 447.45 g/mol.

Molecular Properties

Compound NameCID 123814432
PubChem CID123814432
Molecular FormulaC25H44BN2O4
Molecular Weight447.45 g/mol
Exact Mass447.34
IUPAC Name—
SMILESCCC(CC(C)C(C)CNc1cc([B]OC(C)(C)C(C)(C)O)ccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H44BN2O4/c1-11-19(22(29)31-23(4,5)6)14-17(2)18(3)16-28-21-15-20(12-13-27-21)26-32-25(9,10)24(7,8)30/h12-13,15,17-19,30H,11,14,16H2,1-10H3,(H,27,28)
InChIKeyWFIIMLOSYSETFU-UHFFFAOYSA-N
XLogP4.33
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
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 123814432?
The IUPAC name of CID 123814432 (CID 123814432) is not available.
What is the SMILES notation for CID 123814432?
The canonical SMILES for CID 123814432 is CCC(CC(C)C(C)CNc1cc([B]OC(C)(C)C(C)(C)O)ccn1)C(=O)OC(C)(C)C.
What is the InChIKey of CID 123814432?
The InChIKey is WFIIMLOSYSETFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44BN2O4/c1-11-19(22(29)31-23(4,5)6)14-17(2)18(3)16-28-21-15-20(12-13-27-21)26-32-25(9,10)24(7,8)30/h12-13,15,17-19,30H,11,14,16H2,1-10H3,(H,27,28).
What are the key properties of CID 123814432?
CID 123814432 has a molecular weight of 447.45 g/mol, XLogP of 4.33, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123814432 is sourced from PubChem (CID 123814432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).