phenylphosphonic acid;bis(1,3,5-triazine-2,4,6-triamine)

C12H19N12O3P — CID 172995244

IUPACphenylphosphonic acid;bis(1,3,5-triazine-2,4,6-triamine)
SMILESNc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O=P(O)(O)c1ccccc1
InChIInChI=1S/C6H7O3P.2C3H6N6/c7-10(8,9)6-4-2-1-3-5-6;2*4-1-7-2(5)9-3(6)8-1/h1-5H,(H2,7,8,9);2*(H6,4,5,6,7,8,9)
InChIKeyGPAROQHONHOLHE-UHFFFAOYSA-N
MW410.34 g/mol
LogP-2.27
Rot. Bonds1

About phenylphosphonic acid;bis(1,3,5-triazine-2,4,6-triamine)

phenylphosphonic acid;bis(1,3,5-triazine-2,4,6-triamine) (PubChem CID 172995244) has the molecular formula C12H19N12O3P and a molecular weight of 410.34 g/mol. Its IUPAC name is phenylphosphonic acid;bis(1,3,5-triazine-2,4,6-triamine).

Molecular Properties

Compound Namephenylphosphonic acid;bis(1,3,5-triazine-2,4,6-triamine)
PubChem CID172995244
Molecular FormulaC12H19N12O3P
Molecular Weight410.34 g/mol
Exact Mass410.14
IUPAC Namephenylphosphonic acid;bis(1,3,5-triazine-2,4,6-triamine)
SMILESNc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O=P(O)(O)c1ccccc1
InChIInChI=1S/C6H7O3P.2C3H6N6/c7-10(8,9)6-4-2-1-3-5-6;2*4-1-7-2(5)9-3(6)8-1/h1-5H,(H2,7,8,9);2*(H6,4,5,6,7,8,9)
InChIKeyGPAROQHONHOLHE-UHFFFAOYSA-N
XLogP-2.27
TPSA290.99 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500410.34
LogP ≤ 5-2.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenylphosphonic acid;bis(1,3,5-triazine-2,4,6-triamine)?
The IUPAC name of phenylphosphonic acid;bis(1,3,5-triazine-2,4,6-triamine) (CID 172995244) is phenylphosphonic acid;bis(1,3,5-triazine-2,4,6-triamine).
What is the SMILES notation for phenylphosphonic acid;bis(1,3,5-triazine-2,4,6-triamine)?
The canonical SMILES for phenylphosphonic acid;bis(1,3,5-triazine-2,4,6-triamine) is Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O=P(O)(O)c1ccccc1.
What is the InChIKey of phenylphosphonic acid;bis(1,3,5-triazine-2,4,6-triamine)?
The InChIKey is GPAROQHONHOLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7O3P.2C3H6N6/c7-10(8,9)6-4-2-1-3-5-6;2*4-1-7-2(5)9-3(6)8-1/h1-5H,(H2,7,8,9);2*(H6,4,5,6,7,8,9).
What are the key properties of phenylphosphonic acid;bis(1,3,5-triazine-2,4,6-triamine)?
phenylphosphonic acid;bis(1,3,5-triazine-2,4,6-triamine) has a molecular weight of 410.34 g/mol, XLogP of -2.27, 1 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for phenylphosphonic acid;bis(1,3,5-triazine-2,4,6-triamine) is sourced from PubChem (CID 172995244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).