CID 88950501

C24H16BFN2O — CID 88950501

IUPAC—
SMILES[B]c1ccc(-c2ccn(-c3ccc(O)c(F)c3)c2-c2ccc(C#N)cc2C)cc1
InChIInChI=1S/C24H16BFN2O/c1-15-12-16(14-27)2-8-20(15)24-21(17-3-5-18(25)6-4-17)10-11-28(24)19-7-9-23(29)22(26)13-19/h2-13,29H,1H3
InChIKeyDAZBWJWQGJXODJ-UHFFFAOYSA-N
MW378.22 g/mol
LogP4.63
Rot. Bonds3

About CID 88950501

CID 88950501 (PubChem CID 88950501) has the molecular formula C24H16BFN2O and a molecular weight of 378.22 g/mol.

Molecular Properties

Compound NameCID 88950501
PubChem CID88950501
Molecular FormulaC24H16BFN2O
Molecular Weight378.22 g/mol
Exact Mass378.13
IUPAC Name—
SMILES[B]c1ccc(-c2ccn(-c3ccc(O)c(F)c3)c2-c2ccc(C#N)cc2C)cc1
InChIInChI=1S/C24H16BFN2O/c1-15-12-16(14-27)2-8-20(15)24-21(17-3-5-18(25)6-4-17)10-11-28(24)19-7-9-23(29)22(26)13-19/h2-13,29H,1H3
InChIKeyDAZBWJWQGJXODJ-UHFFFAOYSA-N
XLogP4.63
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 88950501?
The IUPAC name of CID 88950501 (CID 88950501) is not available.
What is the SMILES notation for CID 88950501?
The canonical SMILES for CID 88950501 is [B]c1ccc(-c2ccn(-c3ccc(O)c(F)c3)c2-c2ccc(C#N)cc2C)cc1.
What is the InChIKey of CID 88950501?
The InChIKey is DAZBWJWQGJXODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BFN2O/c1-15-12-16(14-27)2-8-20(15)24-21(17-3-5-18(25)6-4-17)10-11-28(24)19-7-9-23(29)22(26)13-19/h2-13,29H,1H3.
What are the key properties of CID 88950501?
CID 88950501 has a molecular weight of 378.22 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88950501 is sourced from PubChem (CID 88950501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).