CID 161493875

C24H34BO3P2+ — CID 161493875

IUPAC—
SMILESO=[P@]1(c2ccccc2)CCCC1CCO.[B][P+]1(c2ccccc2)CCCC1CCO
InChIInChI=1S/C12H17BOP.C12H17O2P/c13-15(11-5-2-1-3-6-11)10-4-7-12(15)8-9-14;13-9-8-12-7-4-10-15(12,14)11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2;1-3,5-6,12-13H,4,7-10H2/q+1;/t;12?,15-/m.0/s1
InChIKeyGFYTWKSPXZOJTK-QORGDKPFSA-N
MW443.29 g/mol
LogP4.18
Rot. Bonds6

About CID 161493875

CID 161493875 (PubChem CID 161493875) has the molecular formula C24H34BO3P2+ and a molecular weight of 443.29 g/mol.

Molecular Properties

Compound NameCID 161493875
PubChem CID161493875
Molecular FormulaC24H34BO3P2+
Molecular Weight443.29 g/mol
Exact Mass443.21
IUPAC Name—
SMILESO=[P@]1(c2ccccc2)CCCC1CCO.[B][P+]1(c2ccccc2)CCCC1CCO
InChIInChI=1S/C12H17BOP.C12H17O2P/c13-15(11-5-2-1-3-6-11)10-4-7-12(15)8-9-14;13-9-8-12-7-4-10-15(12,14)11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2;1-3,5-6,12-13H,4,7-10H2/q+1;/t;12?,15-/m.0/s1
InChIKeyGFYTWKSPXZOJTK-QORGDKPFSA-N
XLogP4.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 161493875?
The IUPAC name of CID 161493875 (CID 161493875) is not available.
What is the SMILES notation for CID 161493875?
The canonical SMILES for CID 161493875 is O=[P@]1(c2ccccc2)CCCC1CCO.[B][P+]1(c2ccccc2)CCCC1CCO.
What is the InChIKey of CID 161493875?
The InChIKey is GFYTWKSPXZOJTK-QORGDKPFSA-N. The full InChI is InChI=1S/C12H17BOP.C12H17O2P/c13-15(11-5-2-1-3-6-11)10-4-7-12(15)8-9-14;13-9-8-12-7-4-10-15(12,14)11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2;1-3,5-6,12-13H,4,7-10H2/q+1;/t;12?,15-/m.0/s1.
What are the key properties of CID 161493875?
CID 161493875 has a molecular weight of 443.29 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161493875 is sourced from PubChem (CID 161493875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).