CID 89291065

C31H23BFN3O5S — CID 89291065

IUPAC—
SMILES[B]NS(=O)(=O)Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C31H23BFN3O5S/c32-35-42(38,39)41-29-24-12-7-17-34-27(24)30(40-28(21-8-3-1-4-9-21)22-10-5-2-6-11-22)26-25(29)19-36(31(26)37)18-20-13-15-23(33)16-14-20/h1-17,28,35H,18-19H2
InChIKeyUZVCHNPXPJPKDN-UHFFFAOYSA-N
MW579.42 g/mol
LogP4.99
Rot. Bonds9

About CID 89291065

CID 89291065 (PubChem CID 89291065) has the molecular formula C31H23BFN3O5S and a molecular weight of 579.42 g/mol.

Molecular Properties

Compound NameCID 89291065
PubChem CID89291065
Molecular FormulaC31H23BFN3O5S
Molecular Weight579.42 g/mol
Exact Mass579.14
IUPAC Name—
SMILES[B]NS(=O)(=O)Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C31H23BFN3O5S/c32-35-42(38,39)41-29-24-12-7-17-34-27(24)30(40-28(21-8-3-1-4-9-21)22-10-5-2-6-11-22)26-25(29)19-36(31(26)37)18-20-13-15-23(33)16-14-20/h1-17,28,35H,18-19H2
InChIKeyUZVCHNPXPJPKDN-UHFFFAOYSA-N
XLogP4.99
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.42
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 89291065?
The IUPAC name of CID 89291065 (CID 89291065) is not available.
What is the SMILES notation for CID 89291065?
The canonical SMILES for CID 89291065 is [B]NS(=O)(=O)Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.
What is the InChIKey of CID 89291065?
The InChIKey is UZVCHNPXPJPKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BFN3O5S/c32-35-42(38,39)41-29-24-12-7-17-34-27(24)30(40-28(21-8-3-1-4-9-21)22-10-5-2-6-11-22)26-25(29)19-36(31(26)37)18-20-13-15-23(33)16-14-20/h1-17,28,35H,18-19H2.
What are the key properties of CID 89291065?
CID 89291065 has a molecular weight of 579.42 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89291065 is sourced from PubChem (CID 89291065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).