CID 57412275

C17H21BP — CID 57412275

IUPAC—
SMILESC1=CC(Cc2ccccc2)(P2CCCC2)C=CC1.[B]
InChIInChI=1S/C17H21P.B/c1-3-9-16(10-4-1)15-17(11-5-2-6-12-17)18-13-7-8-14-18;/h1,3-6,9-12H,2,7-8,13-15H2;
InChIKeyZXCLSASXZFHHBL-UHFFFAOYSA-N
MW267.14 g/mol
LogP4.38
Rot. Bonds3

About CID 57412275

CID 57412275 (PubChem CID 57412275) has the molecular formula C17H21BP and a molecular weight of 267.14 g/mol.

Molecular Properties

Compound NameCID 57412275
PubChem CID57412275
Molecular FormulaC17H21BP
Molecular Weight267.14 g/mol
Exact Mass267.15
IUPAC Name—
SMILESC1=CC(Cc2ccccc2)(P2CCCC2)C=CC1.[B]
InChIInChI=1S/C17H21P.B/c1-3-9-16(10-4-1)15-17(11-5-2-6-12-17)18-13-7-8-14-18;/h1,3-6,9-12H,2,7-8,13-15H2;
InChIKeyZXCLSASXZFHHBL-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.14
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 57412275?
The IUPAC name of CID 57412275 (CID 57412275) is not available.
What is the SMILES notation for CID 57412275?
The canonical SMILES for CID 57412275 is C1=CC(Cc2ccccc2)(P2CCCC2)C=CC1.[B].
What is the InChIKey of CID 57412275?
The InChIKey is ZXCLSASXZFHHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21P.B/c1-3-9-16(10-4-1)15-17(11-5-2-6-12-17)18-13-7-8-14-18;/h1,3-6,9-12H,2,7-8,13-15H2;.
What are the key properties of CID 57412275?
CID 57412275 has a molecular weight of 267.14 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57412275 is sourced from PubChem (CID 57412275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).