CID 134952958

C22H26BNO2P+ — CID 134952958

IUPAC—
SMILES[B][P+](C[C@@H]1C=CCN1C(=O)OC(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26BNO2P/c1-22(2,3)26-21(25)24-16-10-11-18(24)17-27(23,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-15,18H,16-17H2,1-3H3/q+1/t18-/m0/s1
InChIKeyWBGBPZDVUNAHHS-SFHVURJKSA-N
MW378.24 g/mol
LogP3.91
Rot. Bonds4

About CID 134952958

CID 134952958 (PubChem CID 134952958) has the molecular formula C22H26BNO2P+ and a molecular weight of 378.24 g/mol.

Molecular Properties

Compound NameCID 134952958
PubChem CID134952958
Molecular FormulaC22H26BNO2P+
Molecular Weight378.24 g/mol
Exact Mass378.18
IUPAC Name—
SMILES[B][P+](C[C@@H]1C=CCN1C(=O)OC(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26BNO2P/c1-22(2,3)26-21(25)24-16-10-11-18(24)17-27(23,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-15,18H,16-17H2,1-3H3/q+1/t18-/m0/s1
InChIKeyWBGBPZDVUNAHHS-SFHVURJKSA-N
XLogP3.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134952958?
The IUPAC name of CID 134952958 (CID 134952958) is not available.
What is the SMILES notation for CID 134952958?
The canonical SMILES for CID 134952958 is [B][P+](C[C@@H]1C=CCN1C(=O)OC(C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 134952958?
The InChIKey is WBGBPZDVUNAHHS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26BNO2P/c1-22(2,3)26-21(25)24-16-10-11-18(24)17-27(23,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-15,18H,16-17H2,1-3H3/q+1/t18-/m0/s1.
What are the key properties of CID 134952958?
CID 134952958 has a molecular weight of 378.24 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134952958 is sourced from PubChem (CID 134952958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).