CID 91289289

C21H27B2NO2 — CID 91289289

IUPAC—
SMILES[B]C.[B]C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](C)Cc1ccccc1
InChIInChI=1S/C20H24BNO2.CH3B/c1-15(12-16-8-4-2-5-9-16)19(23)14-18(22-20(21)24)13-17-10-6-3-7-11-17;1-2/h2-11,15,18-19,23H,12-14H2,1H3,(H,22,24);1H3/t15-,18-,19-;/m0./s1
InChIKeyDYVNZKXZKFBMAZ-HIKKPYDISA-N
MW347.08 g/mol
LogP3.31
Rot. Bonds8

About CID 91289289

CID 91289289 (PubChem CID 91289289) has the molecular formula C21H27B2NO2 and a molecular weight of 347.08 g/mol.

Molecular Properties

Compound NameCID 91289289
PubChem CID91289289
Molecular FormulaC21H27B2NO2
Molecular Weight347.08 g/mol
Exact Mass347.22
IUPAC Name—
SMILES[B]C.[B]C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](C)Cc1ccccc1
InChIInChI=1S/C20H24BNO2.CH3B/c1-15(12-16-8-4-2-5-9-16)19(23)14-18(22-20(21)24)13-17-10-6-3-7-11-17;1-2/h2-11,15,18-19,23H,12-14H2,1H3,(H,22,24);1H3/t15-,18-,19-;/m0./s1
InChIKeyDYVNZKXZKFBMAZ-HIKKPYDISA-N
XLogP3.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.08
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 91289289?
The IUPAC name of CID 91289289 (CID 91289289) is not available.
What is the SMILES notation for CID 91289289?
The canonical SMILES for CID 91289289 is [B]C.[B]C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](C)Cc1ccccc1.
What is the InChIKey of CID 91289289?
The InChIKey is DYVNZKXZKFBMAZ-HIKKPYDISA-N. The full InChI is InChI=1S/C20H24BNO2.CH3B/c1-15(12-16-8-4-2-5-9-16)19(23)14-18(22-20(21)24)13-17-10-6-3-7-11-17;1-2/h2-11,15,18-19,23H,12-14H2,1H3,(H,22,24);1H3/t15-,18-,19-;/m0./s1.
What are the key properties of CID 91289289?
CID 91289289 has a molecular weight of 347.08 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91289289 is sourced from PubChem (CID 91289289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).