CID 68642581

C20H18BO2 — CID 68642581

IUPAC—
SMILESCC(C)(C)c1ccc2c(c1)-c1cccc3c(O[B]O)ccc-2c13
InChIInChI=1S/C20H18BO2/c1-20(2,3)12-7-8-13-15-9-10-18(23-21-22)16-6-4-5-14(19(15)16)17(13)11-12/h4-11,22H,1-3H3
InChIKeySWTLEAHTGJPJMQ-UHFFFAOYSA-N
MW301.17 g/mol
LogP4.69
Rot. Bonds2

About CID 68642581

CID 68642581 (PubChem CID 68642581) has the molecular formula C20H18BO2 and a molecular weight of 301.17 g/mol.

Molecular Properties

Compound NameCID 68642581
PubChem CID68642581
Molecular FormulaC20H18BO2
Molecular Weight301.17 g/mol
Exact Mass301.14
IUPAC Name—
SMILESCC(C)(C)c1ccc2c(c1)-c1cccc3c(O[B]O)ccc-2c13
InChIInChI=1S/C20H18BO2/c1-20(2,3)12-7-8-13-15-9-10-18(23-21-22)16-6-4-5-14(19(15)16)17(13)11-12/h4-11,22H,1-3H3
InChIKeySWTLEAHTGJPJMQ-UHFFFAOYSA-N
XLogP4.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 68642581?
The IUPAC name of CID 68642581 (CID 68642581) is not available.
What is the SMILES notation for CID 68642581?
The canonical SMILES for CID 68642581 is CC(C)(C)c1ccc2c(c1)-c1cccc3c(O[B]O)ccc-2c13.
What is the InChIKey of CID 68642581?
The InChIKey is SWTLEAHTGJPJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BO2/c1-20(2,3)12-7-8-13-15-9-10-18(23-21-22)16-6-4-5-14(19(15)16)17(13)11-12/h4-11,22H,1-3H3.
What are the key properties of CID 68642581?
CID 68642581 has a molecular weight of 301.17 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68642581 is sourced from PubChem (CID 68642581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).