CID 57298131

C25H20BClFN2 — CID 57298131

IUPAC—
SMILESCCc1ccccc1C=C([B]c1nccn1-c1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C25H20BClFN2/c1-2-18-8-6-7-11-20(18)16-22(19-9-4-3-5-10-19)26-25-29-14-15-30(25)24-13-12-21(28)17-23(24)27/h3-17H,2H2,1H3
InChIKeyNRSVHNFCXDKVCK-UHFFFAOYSA-N
MW413.71 g/mol
LogP5.76
Rot. Bonds6

About CID 57298131

CID 57298131 (PubChem CID 57298131) has the molecular formula C25H20BClFN2 and a molecular weight of 413.71 g/mol.

Molecular Properties

Compound NameCID 57298131
PubChem CID57298131
Molecular FormulaC25H20BClFN2
Molecular Weight413.71 g/mol
Exact Mass413.14
IUPAC Name—
SMILESCCc1ccccc1C=C([B]c1nccn1-c1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C25H20BClFN2/c1-2-18-8-6-7-11-20(18)16-22(19-9-4-3-5-10-19)26-25-29-14-15-30(25)24-13-12-21(28)17-23(24)27/h3-17H,2H2,1H3
InChIKeyNRSVHNFCXDKVCK-UHFFFAOYSA-N
XLogP5.76
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.71
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 57298131?
The IUPAC name of CID 57298131 (CID 57298131) is not available.
What is the SMILES notation for CID 57298131?
The canonical SMILES for CID 57298131 is CCc1ccccc1C=C([B]c1nccn1-c1ccc(F)cc1Cl)c1ccccc1.
What is the InChIKey of CID 57298131?
The InChIKey is NRSVHNFCXDKVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BClFN2/c1-2-18-8-6-7-11-20(18)16-22(19-9-4-3-5-10-19)26-25-29-14-15-30(25)24-13-12-21(28)17-23(24)27/h3-17H,2H2,1H3.
What are the key properties of CID 57298131?
CID 57298131 has a molecular weight of 413.71 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57298131 is sourced from PubChem (CID 57298131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).