CID 88970130

C22H17BN2O — CID 88970130

IUPAC—
SMILES[B]c1ccc2c(=O)n(C(c3ccccc3)c3ccccc3)c(C)nc2c1
InChIInChI=1S/C22H17BN2O/c1-15-24-20-14-18(23)12-13-19(20)22(26)25(15)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21H,1H3
InChIKeyRGKBZMMITHDLBN-UHFFFAOYSA-N
MW336.20 g/mol
LogP3.14
Rot. Bonds3

About CID 88970130

CID 88970130 (PubChem CID 88970130) has the molecular formula C22H17BN2O and a molecular weight of 336.20 g/mol.

Molecular Properties

Compound NameCID 88970130
PubChem CID88970130
Molecular FormulaC22H17BN2O
Molecular Weight336.20 g/mol
Exact Mass336.14
IUPAC Name—
SMILES[B]c1ccc2c(=O)n(C(c3ccccc3)c3ccccc3)c(C)nc2c1
InChIInChI=1S/C22H17BN2O/c1-15-24-20-14-18(23)12-13-19(20)22(26)25(15)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21H,1H3
InChIKeyRGKBZMMITHDLBN-UHFFFAOYSA-N
XLogP3.14
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 88970130?
The IUPAC name of CID 88970130 (CID 88970130) is not available.
What is the SMILES notation for CID 88970130?
The canonical SMILES for CID 88970130 is [B]c1ccc2c(=O)n(C(c3ccccc3)c3ccccc3)c(C)nc2c1.
What is the InChIKey of CID 88970130?
The InChIKey is RGKBZMMITHDLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BN2O/c1-15-24-20-14-18(23)12-13-19(20)22(26)25(15)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21H,1H3.
What are the key properties of CID 88970130?
CID 88970130 has a molecular weight of 336.20 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88970130 is sourced from PubChem (CID 88970130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).