CID 162235185

C27H38BN3O7-2 — CID 162235185

IUPAC—
SMILESC.CCOC(=O)COCc1ccccc1.CCOC=O.Nc1ncc(OCc2ccccc2)c(=O)[nH]1.[B-].[CH3-]
InChIInChI=1S/C11H11N3O2.C11H14O3.C3H6O2.CH4.CH3.B/c12-11-13-6-9(10(15)14-11)16-7-8-4-2-1-3-5-8;1-2-14-11(12)9-13-8-10-6-4-3-5-7-10;1-2-5-3-4;;;/h1-6H,7H2,(H3,12,13,14,15);3-7H,2,8-9H2,1H3;3H,2H2,1H3;1H4;1H3;/q;;;;2*-1
InChIKeyWHTXKIBGYROEBX-UHFFFAOYSA-N
MW527.43 g/mol
LogP3.58
Rot. Bonds10

About CID 162235185

CID 162235185 (PubChem CID 162235185) has the molecular formula C27H38BN3O7-2 and a molecular weight of 527.43 g/mol.

Molecular Properties

Compound NameCID 162235185
PubChem CID162235185
Molecular FormulaC27H38BN3O7-2
Molecular Weight527.43 g/mol
Exact Mass527.28
IUPAC Name—
SMILESC.CCOC(=O)COCc1ccccc1.CCOC=O.Nc1ncc(OCc2ccccc2)c(=O)[nH]1.[B-].[CH3-]
InChIInChI=1S/C11H11N3O2.C11H14O3.C3H6O2.CH4.CH3.B/c12-11-13-6-9(10(15)14-11)16-7-8-4-2-1-3-5-8;1-2-14-11(12)9-13-8-10-6-4-3-5-7-10;1-2-5-3-4;;;/h1-6H,7H2,(H3,12,13,14,15);3-7H,2,8-9H2,1H3;3H,2H2,1H3;1H4;1H3;/q;;;;2*-1
InChIKeyWHTXKIBGYROEBX-UHFFFAOYSA-N
XLogP3.58
TPSA142.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162235185?
The IUPAC name of CID 162235185 (CID 162235185) is not available.
What is the SMILES notation for CID 162235185?
The canonical SMILES for CID 162235185 is C.CCOC(=O)COCc1ccccc1.CCOC=O.Nc1ncc(OCc2ccccc2)c(=O)[nH]1.[B-].[CH3-].
What is the InChIKey of CID 162235185?
The InChIKey is WHTXKIBGYROEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2.C11H14O3.C3H6O2.CH4.CH3.B/c12-11-13-6-9(10(15)14-11)16-7-8-4-2-1-3-5-8;1-2-14-11(12)9-13-8-10-6-4-3-5-7-10;1-2-5-3-4;;;/h1-6H,7H2,(H3,12,13,14,15);3-7H,2,8-9H2,1H3;3H,2H2,1H3;1H4;1H3;/q;;;;2*-1.
What are the key properties of CID 162235185?
CID 162235185 has a molecular weight of 527.43 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162235185 is sourced from PubChem (CID 162235185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).