CID 134904610

C21H21BNOP — CID 134904610

IUPAC—
SMILESCCNC(=O)[B-][P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20BNOP/c1-2-23-21(24)22-25(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q-1/p+1
InChIKeyWVXLPPPMOMLIES-UHFFFAOYSA-O
MW345.19 g/mol
LogP3.33
Rot. Bonds6

About CID 134904610

CID 134904610 (PubChem CID 134904610) has the molecular formula C21H21BNOP and a molecular weight of 345.19 g/mol.

Molecular Properties

Compound NameCID 134904610
PubChem CID134904610
Molecular FormulaC21H21BNOP
Molecular Weight345.19 g/mol
Exact Mass345.15
IUPAC Name—
SMILESCCNC(=O)[B-][P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20BNOP/c1-2-23-21(24)22-25(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q-1/p+1
InChIKeyWVXLPPPMOMLIES-UHFFFAOYSA-O
XLogP3.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134904610?
The IUPAC name of CID 134904610 (CID 134904610) is not available.
What is the SMILES notation for CID 134904610?
The canonical SMILES for CID 134904610 is CCNC(=O)[B-][P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 134904610?
The InChIKey is WVXLPPPMOMLIES-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20BNOP/c1-2-23-21(24)22-25(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q-1/p+1.
What are the key properties of CID 134904610?
CID 134904610 has a molecular weight of 345.19 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134904610 is sourced from PubChem (CID 134904610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).