CID 171528060

C25H25B2FN4O2 — CID 171528060

IUPAC—
SMILES[B]C([B])(O)c1ccc(-c2cc(C)c(CN(C)Cc3ncccc3C=O)c(F)c2)c(/C=N/C)c1N
InChIInChI=1S/C25H25B2FN4O2/c1-15-9-17(18-6-7-21(25(26,27)34)24(29)19(18)11-30-2)10-22(28)20(15)12-32(3)13-23-16(14-33)5-4-8-31-23/h4-11,14,34H,12-13,29H2,1-3H3/b30-11+
InChIKeyGXZXPOHZWTXCKY-KNBZMSCYSA-N
MW454.12 g/mol
LogP2.71
Rot. Bonds8

About CID 171528060

CID 171528060 (PubChem CID 171528060) has the molecular formula C25H25B2FN4O2 and a molecular weight of 454.12 g/mol.

Molecular Properties

Compound NameCID 171528060
PubChem CID171528060
Molecular FormulaC25H25B2FN4O2
Molecular Weight454.12 g/mol
Exact Mass454.21
IUPAC Name—
SMILES[B]C([B])(O)c1ccc(-c2cc(C)c(CN(C)Cc3ncccc3C=O)c(F)c2)c(/C=N/C)c1N
InChIInChI=1S/C25H25B2FN4O2/c1-15-9-17(18-6-7-21(25(26,27)34)24(29)19(18)11-30-2)10-22(28)20(15)12-32(3)13-23-16(14-33)5-4-8-31-23/h4-11,14,34H,12-13,29H2,1-3H3/b30-11+
InChIKeyGXZXPOHZWTXCKY-KNBZMSCYSA-N
XLogP2.71
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.12
LogP ≤ 52.71
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 171528060?
The IUPAC name of CID 171528060 (CID 171528060) is not available.
What is the SMILES notation for CID 171528060?
The canonical SMILES for CID 171528060 is [B]C([B])(O)c1ccc(-c2cc(C)c(CN(C)Cc3ncccc3C=O)c(F)c2)c(/C=N/C)c1N.
What is the InChIKey of CID 171528060?
The InChIKey is GXZXPOHZWTXCKY-KNBZMSCYSA-N. The full InChI is InChI=1S/C25H25B2FN4O2/c1-15-9-17(18-6-7-21(25(26,27)34)24(29)19(18)11-30-2)10-22(28)20(15)12-32(3)13-23-16(14-33)5-4-8-31-23/h4-11,14,34H,12-13,29H2,1-3H3/b30-11+.
What are the key properties of CID 171528060?
CID 171528060 has a molecular weight of 454.12 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171528060 is sourced from PubChem (CID 171528060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).