CID 88514903

C25H33BN2 — CID 88514903

IUPAC—
SMILESCC(C)(C)c1nc[nH]c1C(C)(C)C.[B]CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13B.C11H20N2/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-10(2,3)8-9(11(4,5)6)13-7-12-8/h1-10,14H,11H2;7H,1-6H3,(H,12,13)
InChIKeyVTWJXMZNXZLASO-UHFFFAOYSA-N
MW372.37 g/mol
LogP6.41
Rot. Bonds3

About CID 88514903

CID 88514903 (PubChem CID 88514903) has the molecular formula C25H33BN2 and a molecular weight of 372.37 g/mol.

Molecular Properties

Compound NameCID 88514903
PubChem CID88514903
Molecular FormulaC25H33BN2
Molecular Weight372.37 g/mol
Exact Mass372.27
IUPAC Name—
SMILESCC(C)(C)c1nc[nH]c1C(C)(C)C.[B]CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13B.C11H20N2/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-10(2,3)8-9(11(4,5)6)13-7-12-8/h1-10,14H,11H2;7H,1-6H3,(H,12,13)
InChIKeyVTWJXMZNXZLASO-UHFFFAOYSA-N
XLogP6.41
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.37
LogP ≤ 56.41
H-Bond Donors ≤ 51
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 88514903?
The IUPAC name of CID 88514903 (CID 88514903) is not available.
What is the SMILES notation for CID 88514903?
The canonical SMILES for CID 88514903 is CC(C)(C)c1nc[nH]c1C(C)(C)C.[B]CC(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 88514903?
The InChIKey is VTWJXMZNXZLASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13B.C11H20N2/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-10(2,3)8-9(11(4,5)6)13-7-12-8/h1-10,14H,11H2;7H,1-6H3,(H,12,13).
What are the key properties of CID 88514903?
CID 88514903 has a molecular weight of 372.37 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88514903 is sourced from PubChem (CID 88514903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).