2,4-dichloro-2,4,6,6-tetrakis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

C20H12Cl2F32N3O4P3 — CID 23419274

IUPAC2,4-dichloro-2,4,6,6-tetrakis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)COP1(Cl)=NP(Cl)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)=N1
InChIInChI=1S/C20H12Cl2F32N3O4P3/c21-62(58-1-9(31,32)17(47,48)13(39,40)5(23)24)55-63(22,59-2-10(33,34)18(49,50)14(41,42)6(25)26)57-64(56-62,60-3-11(35,36)19(51,52)15(43,44)7(27)28)61-4-12(37,38)20(53,54)16(45,46)8(29)30/h5-8H,1-4H2
InChIKeyPGPVRDPDHLCOHR-UHFFFAOYSA-N
MW1130.10 g/mol
LogP15.07
Rot. Bonds24

About 2,4-dichloro-2,4,6,6-tetrakis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

2,4-dichloro-2,4,6,6-tetrakis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (PubChem CID 23419274) has the molecular formula C20H12Cl2F32N3O4P3 and a molecular weight of 1130.10 g/mol. Its IUPAC name is 2,4-dichloro-2,4,6,6-tetrakis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name2,4-dichloro-2,4,6,6-tetrakis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
PubChem CID23419274
Molecular FormulaC20H12Cl2F32N3O4P3
Molecular Weight1130.10 g/mol
Exact Mass1128.89
IUPAC Name2,4-dichloro-2,4,6,6-tetrakis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)COP1(Cl)=NP(Cl)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)=N1
InChIInChI=1S/C20H12Cl2F32N3O4P3/c21-62(58-1-9(31,32)17(47,48)13(39,40)5(23)24)55-63(22,59-2-10(33,34)18(49,50)14(41,42)6(25)26)57-64(56-62,60-3-11(35,36)19(51,52)15(43,44)7(27)28)61-4-12(37,38)20(53,54)16(45,46)8(29)30/h5-8H,1-4H2
InChIKeyPGPVRDPDHLCOHR-UHFFFAOYSA-N
XLogP15.07
TPSA74.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001130.10
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-2,4,6,6-tetrakis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The IUPAC name of 2,4-dichloro-2,4,6,6-tetrakis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (CID 23419274) is 2,4-dichloro-2,4,6,6-tetrakis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.
What is the SMILES notation for 2,4-dichloro-2,4,6,6-tetrakis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The canonical SMILES for 2,4-dichloro-2,4,6,6-tetrakis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is FC(F)C(F)(F)C(F)(F)C(F)(F)COP1(Cl)=NP(Cl)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)=N1.
What is the InChIKey of 2,4-dichloro-2,4,6,6-tetrakis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The InChIKey is PGPVRDPDHLCOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F32N3O4P3/c21-62(58-1-9(31,32)17(47,48)13(39,40)5(23)24)55-63(22,59-2-10(33,34)18(49,50)14(41,42)6(25)26)57-64(56-62,60-3-11(35,36)19(51,52)15(43,44)7(27)28)61-4-12(37,38)20(53,54)16(45,46)8(29)30/h5-8H,1-4H2.
What are the key properties of 2,4-dichloro-2,4,6,6-tetrakis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
2,4-dichloro-2,4,6,6-tetrakis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene has a molecular weight of 1130.10 g/mol, XLogP of 15.07, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-2,4,6,6-tetrakis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is sourced from PubChem (CID 23419274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).