CID 153341996

C16H14B2F2N2O7P+ — CID 153341996

IUPAC—
SMILES[B]C([B])(O[P+]1(O)OCc2cc(F)ccc2O1)C1CCC(n2cc(F)c(=O)[nH]c2=O)O1
InChIInChI=1S/C16H13B2F2N2O7P/c17-16(18,29-30(25)26-7-8-5-9(19)1-2-11(8)28-30)12-3-4-13(27-12)22-6-10(20)14(23)21-15(22)24/h1-2,5-6,12-13,25H,3-4,7H2/p+1
InChIKeyHIHIIVXUIWGMFQ-UHFFFAOYSA-O
MW436.89 g/mol
LogP0.78
Rot. Bonds4

About CID 153341996

CID 153341996 (PubChem CID 153341996) has the molecular formula C16H14B2F2N2O7P+ and a molecular weight of 436.89 g/mol.

Molecular Properties

Compound NameCID 153341996
PubChem CID153341996
Molecular FormulaC16H14B2F2N2O7P+
Molecular Weight436.89 g/mol
Exact Mass437.07
IUPAC Name—
SMILES[B]C([B])(O[P+]1(O)OCc2cc(F)ccc2O1)C1CCC(n2cc(F)c(=O)[nH]c2=O)O1
InChIInChI=1S/C16H13B2F2N2O7P/c17-16(18,29-30(25)26-7-8-5-9(19)1-2-11(8)28-30)12-3-4-13(27-12)22-6-10(20)14(23)21-15(22)24/h1-2,5-6,12-13,25H,3-4,7H2/p+1
InChIKeyHIHIIVXUIWGMFQ-UHFFFAOYSA-O
XLogP0.78
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 153341996?
The IUPAC name of CID 153341996 (CID 153341996) is not available.
What is the SMILES notation for CID 153341996?
The canonical SMILES for CID 153341996 is [B]C([B])(O[P+]1(O)OCc2cc(F)ccc2O1)C1CCC(n2cc(F)c(=O)[nH]c2=O)O1.
What is the InChIKey of CID 153341996?
The InChIKey is HIHIIVXUIWGMFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13B2F2N2O7P/c17-16(18,29-30(25)26-7-8-5-9(19)1-2-11(8)28-30)12-3-4-13(27-12)22-6-10(20)14(23)21-15(22)24/h1-2,5-6,12-13,25H,3-4,7H2/p+1.
What are the key properties of CID 153341996?
CID 153341996 has a molecular weight of 436.89 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153341996 is sourced from PubChem (CID 153341996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).