CID 142296860

C26H29BNO2 — CID 142296860

IUPAC—
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc([B]OC(C)(C)C(C)(C)O)cn3)cc21
InChIInChI=1S/C26H29BNO2/c1-24(2)21-10-8-7-9-19(21)20-13-11-17(15-22(20)24)23-14-12-18(16-28-23)27-30-26(5,6)25(3,4)29/h7-16,29H,1-6H3
InChIKeyPMNZIYKXBKTGIT-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.87
Rot. Bonds5

About CID 142296860

CID 142296860 (PubChem CID 142296860) has the molecular formula C26H29BNO2 and a molecular weight of 398.34 g/mol.

Molecular Properties

Compound NameCID 142296860
PubChem CID142296860
Molecular FormulaC26H29BNO2
Molecular Weight398.34 g/mol
Exact Mass398.23
IUPAC Name—
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc([B]OC(C)(C)C(C)(C)O)cn3)cc21
InChIInChI=1S/C26H29BNO2/c1-24(2)21-10-8-7-9-19(21)20-13-11-17(15-22(20)24)23-14-12-18(16-28-23)27-30-26(5,6)25(3,4)29/h7-16,29H,1-6H3
InChIKeyPMNZIYKXBKTGIT-UHFFFAOYSA-N
XLogP4.87
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 142296860?
The IUPAC name of CID 142296860 (CID 142296860) is not available.
What is the SMILES notation for CID 142296860?
The canonical SMILES for CID 142296860 is CC1(C)c2ccccc2-c2ccc(-c3ccc([B]OC(C)(C)C(C)(C)O)cn3)cc21.
What is the InChIKey of CID 142296860?
The InChIKey is PMNZIYKXBKTGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BNO2/c1-24(2)21-10-8-7-9-19(21)20-13-11-17(15-22(20)24)23-14-12-18(16-28-23)27-30-26(5,6)25(3,4)29/h7-16,29H,1-6H3.
What are the key properties of CID 142296860?
CID 142296860 has a molecular weight of 398.34 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142296860 is sourced from PubChem (CID 142296860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).