CID 90943722

C18H22B — CID 90943722

IUPAC—
SMILESC=C=CC1CCC2CCCC1[B]C2c1ccccc1
InChIInChI=1S/C18H22B/c1-2-7-14-12-13-16-10-6-11-17(14)19-18(16)15-8-4-3-5-9-15/h3-5,7-9,14,16-18H,1,6,10-13H2
InChIKeyYOOLXAKRURWMII-UHFFFAOYSA-N
MW249.19 g/mol
LogP4.77
Rot. Bonds2

About CID 90943722

CID 90943722 (PubChem CID 90943722) has the molecular formula C18H22B and a molecular weight of 249.19 g/mol.

Molecular Properties

Compound NameCID 90943722
PubChem CID90943722
Molecular FormulaC18H22B
Molecular Weight249.19 g/mol
Exact Mass249.18
IUPAC Name—
SMILESC=C=CC1CCC2CCCC1[B]C2c1ccccc1
InChIInChI=1S/C18H22B/c1-2-7-14-12-13-16-10-6-11-17(14)19-18(16)15-8-4-3-5-9-15/h3-5,7-9,14,16-18H,1,6,10-13H2
InChIKeyYOOLXAKRURWMII-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 90943722?
The IUPAC name of CID 90943722 (CID 90943722) is not available.
What is the SMILES notation for CID 90943722?
The canonical SMILES for CID 90943722 is C=C=CC1CCC2CCCC1[B]C2c1ccccc1.
What is the InChIKey of CID 90943722?
The InChIKey is YOOLXAKRURWMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22B/c1-2-7-14-12-13-16-10-6-11-17(14)19-18(16)15-8-4-3-5-9-15/h3-5,7-9,14,16-18H,1,6,10-13H2.
What are the key properties of CID 90943722?
CID 90943722 has a molecular weight of 249.19 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90943722 is sourced from PubChem (CID 90943722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).