CID 145279398

C24H28BF — CID 145279398

IUPAC—
SMILES[B]C1CCC(c2ccc(-c3ccc(C4CCCCC4)cc3)cc2F)CC1
InChIInChI=1S/C24H28BF/c25-22-13-10-20(11-14-22)23-15-12-21(16-24(23)26)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h6-9,12,15-17,20,22H,1-5,10-11,13-14H2
InChIKeyOEWFAQOXPSVJJC-UHFFFAOYSA-N
MW346.30 g/mol
LogP7.16
Rot. Bonds3

About CID 145279398

CID 145279398 (PubChem CID 145279398) has the molecular formula C24H28BF and a molecular weight of 346.30 g/mol.

Molecular Properties

Compound NameCID 145279398
PubChem CID145279398
Molecular FormulaC24H28BF
Molecular Weight346.30 g/mol
Exact Mass346.23
IUPAC Name—
SMILES[B]C1CCC(c2ccc(-c3ccc(C4CCCCC4)cc3)cc2F)CC1
InChIInChI=1S/C24H28BF/c25-22-13-10-20(11-14-22)23-15-12-21(16-24(23)26)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h6-9,12,15-17,20,22H,1-5,10-11,13-14H2
InChIKeyOEWFAQOXPSVJJC-UHFFFAOYSA-N
XLogP7.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.30
LogP ≤ 57.16
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 145279398?
The IUPAC name of CID 145279398 (CID 145279398) is not available.
What is the SMILES notation for CID 145279398?
The canonical SMILES for CID 145279398 is [B]C1CCC(c2ccc(-c3ccc(C4CCCCC4)cc3)cc2F)CC1.
What is the InChIKey of CID 145279398?
The InChIKey is OEWFAQOXPSVJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BF/c25-22-13-10-20(11-14-22)23-15-12-21(16-24(23)26)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h6-9,12,15-17,20,22H,1-5,10-11,13-14H2.
What are the key properties of CID 145279398?
CID 145279398 has a molecular weight of 346.30 g/mol, XLogP of 7.16, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145279398 is sourced from PubChem (CID 145279398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).