CID 171528015

C26H28BFN4O2 — CID 171528015

IUPAC—
SMILES[B]C(C)(O)c1ccc(-c2cc(C)c(CN(C)Cc3ncccc3C=O)c(F)c2)c(/C=N/C)c1N
InChIInChI=1S/C26H28BFN4O2/c1-16-10-18(19-7-8-22(26(2,27)34)25(29)20(19)12-30-3)11-23(28)21(16)13-32(4)14-24-17(15-33)6-5-9-31-24/h5-12,15,34H,13-14,29H2,1-4H3/b30-12+
InChIKeyGSUUECDJAPDGCU-PNQUVVCRSA-N
MW458.35 g/mol
LogP3.61
Rot. Bonds8

About CID 171528015

CID 171528015 (PubChem CID 171528015) has the molecular formula C26H28BFN4O2 and a molecular weight of 458.35 g/mol.

Molecular Properties

Compound NameCID 171528015
PubChem CID171528015
Molecular FormulaC26H28BFN4O2
Molecular Weight458.35 g/mol
Exact Mass458.23
IUPAC Name—
SMILES[B]C(C)(O)c1ccc(-c2cc(C)c(CN(C)Cc3ncccc3C=O)c(F)c2)c(/C=N/C)c1N
InChIInChI=1S/C26H28BFN4O2/c1-16-10-18(19-7-8-22(26(2,27)34)25(29)20(19)12-30-3)11-23(28)21(16)13-32(4)14-24-17(15-33)6-5-9-31-24/h5-12,15,34H,13-14,29H2,1-4H3/b30-12+
InChIKeyGSUUECDJAPDGCU-PNQUVVCRSA-N
XLogP3.61
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171528015?
The IUPAC name of CID 171528015 (CID 171528015) is not available.
What is the SMILES notation for CID 171528015?
The canonical SMILES for CID 171528015 is [B]C(C)(O)c1ccc(-c2cc(C)c(CN(C)Cc3ncccc3C=O)c(F)c2)c(/C=N/C)c1N.
What is the InChIKey of CID 171528015?
The InChIKey is GSUUECDJAPDGCU-PNQUVVCRSA-N. The full InChI is InChI=1S/C26H28BFN4O2/c1-16-10-18(19-7-8-22(26(2,27)34)25(29)20(19)12-30-3)11-23(28)21(16)13-32(4)14-24-17(15-33)6-5-9-31-24/h5-12,15,34H,13-14,29H2,1-4H3/b30-12+.
What are the key properties of CID 171528015?
CID 171528015 has a molecular weight of 458.35 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171528015 is sourced from PubChem (CID 171528015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).