CID 123714778

C28H24BF — CID 123714778

IUPAC—
SMILES[B]c1ccc(C)c(-c2ccc(C)c(-c3ccc(C)c(-c4ccc(C)c(F)c4)c3)c2)c1
InChIInChI=1S/C28H24BF/c1-17-6-10-22(27-16-24(29)12-8-19(27)3)14-25(17)21-9-5-18(2)26(13-21)23-11-7-20(4)28(30)15-23/h5-16H,1-4H3
InChIKeyWVKLEBZKZHRMMU-UHFFFAOYSA-N
MW390.31 g/mol
LogP6.85
Rot. Bonds3

About CID 123714778

CID 123714778 (PubChem CID 123714778) has the molecular formula C28H24BF and a molecular weight of 390.31 g/mol.

Molecular Properties

Compound NameCID 123714778
PubChem CID123714778
Molecular FormulaC28H24BF
Molecular Weight390.31 g/mol
Exact Mass390.20
IUPAC Name—
SMILES[B]c1ccc(C)c(-c2ccc(C)c(-c3ccc(C)c(-c4ccc(C)c(F)c4)c3)c2)c1
InChIInChI=1S/C28H24BF/c1-17-6-10-22(27-16-24(29)12-8-19(27)3)14-25(17)21-9-5-18(2)26(13-21)23-11-7-20(4)28(30)15-23/h5-16H,1-4H3
InChIKeyWVKLEBZKZHRMMU-UHFFFAOYSA-N
XLogP6.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 56.85
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 123714778?
The IUPAC name of CID 123714778 (CID 123714778) is not available.
What is the SMILES notation for CID 123714778?
The canonical SMILES for CID 123714778 is [B]c1ccc(C)c(-c2ccc(C)c(-c3ccc(C)c(-c4ccc(C)c(F)c4)c3)c2)c1.
What is the InChIKey of CID 123714778?
The InChIKey is WVKLEBZKZHRMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BF/c1-17-6-10-22(27-16-24(29)12-8-19(27)3)14-25(17)21-9-5-18(2)26(13-21)23-11-7-20(4)28(30)15-23/h5-16H,1-4H3.
What are the key properties of CID 123714778?
CID 123714778 has a molecular weight of 390.31 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123714778 is sourced from PubChem (CID 123714778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).