CID 70890856

C23H20BO — CID 70890856

IUPAC—
SMILESCO[B]c1cc2c(c3c1CCC=C3)-c1c(ccc3ccccc13)C2C
InChIInChI=1S/C23H20BO/c1-14-16-12-11-15-7-3-4-8-17(15)22(16)23-19-10-6-5-9-18(19)21(24-25-2)13-20(14)23/h3-4,6-8,10-14H,5,9H2,1-2H3
InChIKeyKKBUOHGOLMBVCC-UHFFFAOYSA-N
MW323.22 g/mol
LogP4.82
Rot. Bonds2

About CID 70890856

CID 70890856 (PubChem CID 70890856) has the molecular formula C23H20BO and a molecular weight of 323.22 g/mol.

Molecular Properties

Compound NameCID 70890856
PubChem CID70890856
Molecular FormulaC23H20BO
Molecular Weight323.22 g/mol
Exact Mass323.16
IUPAC Name—
SMILESCO[B]c1cc2c(c3c1CCC=C3)-c1c(ccc3ccccc13)C2C
InChIInChI=1S/C23H20BO/c1-14-16-12-11-15-7-3-4-8-17(15)22(16)23-19-10-6-5-9-18(19)21(24-25-2)13-20(14)23/h3-4,6-8,10-14H,5,9H2,1-2H3
InChIKeyKKBUOHGOLMBVCC-UHFFFAOYSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 70890856?
The IUPAC name of CID 70890856 (CID 70890856) is not available.
What is the SMILES notation for CID 70890856?
The canonical SMILES for CID 70890856 is CO[B]c1cc2c(c3c1CCC=C3)-c1c(ccc3ccccc13)C2C.
What is the InChIKey of CID 70890856?
The InChIKey is KKBUOHGOLMBVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BO/c1-14-16-12-11-15-7-3-4-8-17(15)22(16)23-19-10-6-5-9-18(19)21(24-25-2)13-20(14)23/h3-4,6-8,10-14H,5,9H2,1-2H3.
What are the key properties of CID 70890856?
CID 70890856 has a molecular weight of 323.22 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70890856 is sourced from PubChem (CID 70890856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).