C25H22BF2N3O — CID 155888156

IUPAC—
SMILESC#CCNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(C=CC=Cc3ccccc3)C=CC1=C2
InChIInChI=1S/C25H22BF2N3O/c1-2-18-29-25(32)17-16-22-13-15-24-19-23-14-12-21(30(23)26(27,28)31(22)24)11-7-6-10-20-8-4-3-5-9-20/h1,3-15,19H,16-18H2,(H,29,32)
InChIKeyOLFSHALJABVHGP-UHFFFAOYSA-N
MW429.28 g/mol
LogP4.04
Rot. Bonds7

About

(PubChem CID 155888156) has the molecular formula C25H22BF2N3O and a molecular weight of 429.28 g/mol.

Molecular Properties

Compound Name
PubChem CID155888156
Molecular FormulaC25H22BF2N3O
Molecular Weight429.28 g/mol
Exact Mass429.18
IUPAC Name—
SMILESC#CCNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(C=CC=Cc3ccccc3)C=CC1=C2
InChIInChI=1S/C25H22BF2N3O/c1-2-18-29-25(32)17-16-22-13-15-24-19-23-14-12-21(30(23)26(27,28)31(22)24)11-7-6-10-20-8-4-3-5-9-20/h1,3-15,19H,16-18H2,(H,29,32)
InChIKeyOLFSHALJABVHGP-UHFFFAOYSA-N
XLogP4.04
TPSA37.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ?
The IUPAC name of (CID 155888156) is not available.
What is the SMILES notation for ?
The canonical SMILES for is C#CCNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(C=CC=Cc3ccccc3)C=CC1=C2.
What is the InChIKey of ?
The InChIKey is OLFSHALJABVHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BF2N3O/c1-2-18-29-25(32)17-16-22-13-15-24-19-23-14-12-21(30(23)26(27,28)31(22)24)11-7-6-10-20-8-4-3-5-9-20/h1,3-15,19H,16-18H2,(H,29,32).
What are the key properties of ?
has a molecular weight of 429.28 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for is sourced from PubChem (CID 155888156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).