CID 91526831

C17H27BN — CID 91526831

IUPAC—
SMILESCC.C[B]C(C)(C)CC.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C6H14B.C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-5-6(2,3)7-4;1-2/h1-7H;5H2,1-4H3;1-2H3
InChIKeyIECXBSIVJSWNAA-UHFFFAOYSA-N
MW256.22 g/mol
LogP5.61
Rot. Bonds2

About CID 91526831

CID 91526831 (PubChem CID 91526831) has the molecular formula C17H27BN and a molecular weight of 256.22 g/mol.

Molecular Properties

Compound NameCID 91526831
PubChem CID91526831
Molecular FormulaC17H27BN
Molecular Weight256.22 g/mol
Exact Mass256.22
IUPAC Name—
SMILESCC.C[B]C(C)(C)CC.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C6H14B.C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-5-6(2,3)7-4;1-2/h1-7H;5H2,1-4H3;1-2H3
InChIKeyIECXBSIVJSWNAA-UHFFFAOYSA-N
XLogP5.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.22
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 91526831?
The IUPAC name of CID 91526831 (CID 91526831) is not available.
What is the SMILES notation for CID 91526831?
The canonical SMILES for CID 91526831 is CC.C[B]C(C)(C)CC.c1ccc2ncccc2c1.
What is the InChIKey of CID 91526831?
The InChIKey is IECXBSIVJSWNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C6H14B.C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-5-6(2,3)7-4;1-2/h1-7H;5H2,1-4H3;1-2H3.
What are the key properties of CID 91526831?
CID 91526831 has a molecular weight of 256.22 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91526831 is sourced from PubChem (CID 91526831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).