CID 11716921

C22H21BP — CID 11716921

IUPAC—
SMILES[B].c1ccc([C@@H]2CC[C@@H](c3ccccc3)P2c2ccccc2)cc1
InChIInChI=1S/C22H21P.B/c1-4-10-18(11-5-1)21-16-17-22(19-12-6-2-7-13-19)23(21)20-14-8-3-9-15-20;/h1-15,21-22H,16-17H2;/t21-,22-;/m0./s1
InChIKeyUVUSPWZEOMKFAV-VROPFNGYSA-N
MW327.20 g/mol
LogP5.69
Rot. Bonds3

About CID 11716921

CID 11716921 (PubChem CID 11716921) has the molecular formula C22H21BP and a molecular weight of 327.20 g/mol.

Molecular Properties

Compound NameCID 11716921
PubChem CID11716921
Molecular FormulaC22H21BP
Molecular Weight327.20 g/mol
Exact Mass327.15
IUPAC Name—
SMILES[B].c1ccc([C@@H]2CC[C@@H](c3ccccc3)P2c2ccccc2)cc1
InChIInChI=1S/C22H21P.B/c1-4-10-18(11-5-1)21-16-17-22(19-12-6-2-7-13-19)23(21)20-14-8-3-9-15-20;/h1-15,21-22H,16-17H2;/t21-,22-;/m0./s1
InChIKeyUVUSPWZEOMKFAV-VROPFNGYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.20
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11716921?
The IUPAC name of CID 11716921 (CID 11716921) is not available.
What is the SMILES notation for CID 11716921?
The canonical SMILES for CID 11716921 is [B].c1ccc([C@@H]2CC[C@@H](c3ccccc3)P2c2ccccc2)cc1.
What is the InChIKey of CID 11716921?
The InChIKey is UVUSPWZEOMKFAV-VROPFNGYSA-N. The full InChI is InChI=1S/C22H21P.B/c1-4-10-18(11-5-1)21-16-17-22(19-12-6-2-7-13-19)23(21)20-14-8-3-9-15-20;/h1-15,21-22H,16-17H2;/t21-,22-;/m0./s1.
What are the key properties of CID 11716921?
CID 11716921 has a molecular weight of 327.20 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11716921 is sourced from PubChem (CID 11716921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).