3,3,4,4,5,5,13,13,14,14,15,15,22,22,23,23,24,24-octadecafluoro-1,7,11,17,20,26-hexaoxa-9,18,27-triaza-8λ5,10λ5,19λ5-triphosphatrispiro[7.1.710.1.719.18]heptacosa-8,10(18),19(27)-triene

C15H12F18N3O6P3 — CID 101450296

IUPAC3,3,4,4,5,5,13,13,14,14,15,15,22,22,23,23,24,24-octadecafluoro-1,7,11,17,20,26-hexaoxa-9,18,27-triaza-8λ5,10λ5,19λ5-triphosphatrispiro[7.1.710.1.719.18]heptacosa-8,10(18),19(27)-triene
SMILESFC1(F)COP2(=NP3(=NP4(=N2)OCC(F)(F)C(F)(F)C(F)(F)CO4)OCC(F)(F)C(F)(F)C(F)(F)CO3)OCC(F)(F)C1(F)F
InChIInChI=1S/C15H12F18N3O6P3/c16-7(17)1-37-43(38-2-8(18,19)13(7,28)29)34-44(39-3-9(20,21)14(30,31)10(22,23)4-40-44)36-45(35-43)41-5-11(24,25)15(32,33)12(26,27)6-42-45/h1-6H2
InChIKeyRDKUQEHPZCVOOM-UHFFFAOYSA-N
MW765.16 g/mol
LogP8.70
Rot. Bonds

About 3,3,4,4,5,5,13,13,14,14,15,15,22,22,23,23,24,24-octadecafluoro-1,7,11,17,20,26-hexaoxa-9,18,27-triaza-8λ5,10λ5,19λ5-triphosphatrispiro[7.1.710.1.719.18]heptacosa-8,10(18),19(27)-triene

3,3,4,4,5,5,13,13,14,14,15,15,22,22,23,23,24,24-octadecafluoro-1,7,11,17,20,26-hexaoxa-9,18,27-triaza-8λ5,10λ5,19λ5-triphosphatrispiro[7.1.710.1.719.18]heptacosa-8,10(18),19(27)-triene (PubChem CID 101450296) has the molecular formula C15H12F18N3O6P3 and a molecular weight of 765.16 g/mol. Its IUPAC name is 3,3,4,4,5,5,13,13,14,14,15,15,22,22,23,23,24,24-octadecafluoro-1,7,11,17,20,26-hexaoxa-9,18,27-triaza-8λ5,10λ5,19λ5-triphosphatrispiro[7.1.710.1.719.18]heptacosa-8,10(18),19(27)-triene.

Molecular Properties

Compound Name3,3,4,4,5,5,13,13,14,14,15,15,22,22,23,23,24,24-octadecafluoro-1,7,11,17,20,26-hexaoxa-9,18,27-triaza-8λ5,10λ5,19λ5-triphosphatrispiro[7.1.710.1.719.18]heptacosa-8,10(18),19(27)-triene
PubChem CID101450296
Molecular FormulaC15H12F18N3O6P3
Molecular Weight765.16 g/mol
Exact Mass764.97
IUPAC Name3,3,4,4,5,5,13,13,14,14,15,15,22,22,23,23,24,24-octadecafluoro-1,7,11,17,20,26-hexaoxa-9,18,27-triaza-8λ5,10λ5,19λ5-triphosphatrispiro[7.1.710.1.719.18]heptacosa-8,10(18),19(27)-triene
SMILESFC1(F)COP2(=NP3(=NP4(=N2)OCC(F)(F)C(F)(F)C(F)(F)CO4)OCC(F)(F)C(F)(F)C(F)(F)CO3)OCC(F)(F)C1(F)F
InChIInChI=1S/C15H12F18N3O6P3/c16-7(17)1-37-43(38-2-8(18,19)13(7,28)29)34-44(39-3-9(20,21)14(30,31)10(22,23)4-40-44)36-45(35-43)41-5-11(24,25)15(32,33)12(26,27)6-42-45/h1-6H2
InChIKeyRDKUQEHPZCVOOM-UHFFFAOYSA-N
XLogP8.70
TPSA92.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.16
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,13,13,14,14,15,15,22,22,23,23,24,24-octadecafluoro-1,7,11,17,20,26-hexaoxa-9,18,27-triaza-8λ5,10λ5,19λ5-triphosphatrispiro[7.1.710.1.719.18]heptacosa-8,10(18),19(27)-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,13,13,14,14,15,15,22,22,23,23,24,24-octadecafluoro-1,7,11,17,20,26-hexaoxa-9,18,27-triaza-8λ5,10λ5,19λ5-triphosphatrispiro[7.1.710.1.719.18]heptacosa-8,10(18),19(27)-triene?
The IUPAC name of 3,3,4,4,5,5,13,13,14,14,15,15,22,22,23,23,24,24-octadecafluoro-1,7,11,17,20,26-hexaoxa-9,18,27-triaza-8λ5,10λ5,19λ5-triphosphatrispiro[7.1.710.1.719.18]heptacosa-8,10(18),19(27)-triene (CID 101450296) is 3,3,4,4,5,5,13,13,14,14,15,15,22,22,23,23,24,24-octadecafluoro-1,7,11,17,20,26-hexaoxa-9,18,27-triaza-8λ5,10λ5,19λ5-triphosphatrispiro[7.1.710.1.719.18]heptacosa-8,10(18),19(27)-triene.
What is the SMILES notation for 3,3,4,4,5,5,13,13,14,14,15,15,22,22,23,23,24,24-octadecafluoro-1,7,11,17,20,26-hexaoxa-9,18,27-triaza-8λ5,10λ5,19λ5-triphosphatrispiro[7.1.710.1.719.18]heptacosa-8,10(18),19(27)-triene?
The canonical SMILES for 3,3,4,4,5,5,13,13,14,14,15,15,22,22,23,23,24,24-octadecafluoro-1,7,11,17,20,26-hexaoxa-9,18,27-triaza-8λ5,10λ5,19λ5-triphosphatrispiro[7.1.710.1.719.18]heptacosa-8,10(18),19(27)-triene is FC1(F)COP2(=NP3(=NP4(=N2)OCC(F)(F)C(F)(F)C(F)(F)CO4)OCC(F)(F)C(F)(F)C(F)(F)CO3)OCC(F)(F)C1(F)F.
What is the InChIKey of 3,3,4,4,5,5,13,13,14,14,15,15,22,22,23,23,24,24-octadecafluoro-1,7,11,17,20,26-hexaoxa-9,18,27-triaza-8λ5,10λ5,19λ5-triphosphatrispiro[7.1.710.1.719.18]heptacosa-8,10(18),19(27)-triene?
The InChIKey is RDKUQEHPZCVOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F18N3O6P3/c16-7(17)1-37-43(38-2-8(18,19)13(7,28)29)34-44(39-3-9(20,21)14(30,31)10(22,23)4-40-44)36-45(35-43)41-5-11(24,25)15(32,33)12(26,27)6-42-45/h1-6H2.
What are the key properties of 3,3,4,4,5,5,13,13,14,14,15,15,22,22,23,23,24,24-octadecafluoro-1,7,11,17,20,26-hexaoxa-9,18,27-triaza-8λ5,10λ5,19λ5-triphosphatrispiro[7.1.710.1.719.18]heptacosa-8,10(18),19(27)-triene?
3,3,4,4,5,5,13,13,14,14,15,15,22,22,23,23,24,24-octadecafluoro-1,7,11,17,20,26-hexaoxa-9,18,27-triaza-8λ5,10λ5,19λ5-triphosphatrispiro[7.1.710.1.719.18]heptacosa-8,10(18),19(27)-triene has a molecular weight of 765.16 g/mol, XLogP of 8.70, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,13,13,14,14,15,15,22,22,23,23,24,24-octadecafluoro-1,7,11,17,20,26-hexaoxa-9,18,27-triaza-8λ5,10λ5,19λ5-triphosphatrispiro[7.1.710.1.719.18]heptacosa-8,10(18),19(27)-triene is sourced from PubChem (CID 101450296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).