tris[2,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)-4-pyridinyl]phosphane

C33H6F42N3P — CID 122471371

IUPACtris[2,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)-4-pyridinyl]phosphane
SMILESFC(F)(F)C(F)(F)C(F)(F)c1cc(P(c2cc(C(F)(F)C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)C(F)(F)F)c2)c2cc(C(F)(F)C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)C(F)(F)F)c2)cc(C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C33H6F42N3P/c34-16(35,22(46,47)28(58,59)60)10-1-7(2-11(76-10)17(36,37)23(48,49)29(61,62)63)79(8-3-12(18(38,39)24(50,51)30(64,65)66)77-13(4-8)19(40,41)25(52,53)31(67,68)69)9-5-14(20(42,43)26(54,55)32(70,71)72)78-15(6-9)21(44,45)27(56,57)33(73,74)75/h1-6H
InChIKeyIPAFGPPPZWYTRD-UHFFFAOYSA-N
MW1273.32 g/mol
LogP15.37
Rot. Bonds15

About tris[2,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)-4-pyridinyl]phosphane

tris[2,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)-4-pyridinyl]phosphane (PubChem CID 122471371) has the molecular formula C33H6F42N3P and a molecular weight of 1273.32 g/mol. Its IUPAC name is tris[2,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)-4-pyridinyl]phosphane.

Molecular Properties

Compound Nametris[2,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)-4-pyridinyl]phosphane
PubChem CID122471371
Molecular FormulaC33H6F42N3P
Molecular Weight1273.32 g/mol
Exact Mass1272.96
IUPAC Nametris[2,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)-4-pyridinyl]phosphane
SMILESFC(F)(F)C(F)(F)C(F)(F)c1cc(P(c2cc(C(F)(F)C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)C(F)(F)F)c2)c2cc(C(F)(F)C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)C(F)(F)F)c2)cc(C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C33H6F42N3P/c34-16(35,22(46,47)28(58,59)60)10-1-7(2-11(76-10)17(36,37)23(48,49)29(61,62)63)79(8-3-12(18(38,39)24(50,51)30(64,65)66)77-13(4-8)19(40,41)25(52,53)31(67,68)69)9-5-14(20(42,43)26(54,55)32(70,71)72)78-15(6-9)21(44,45)27(56,57)33(73,74)75/h1-6H
InChIKeyIPAFGPPPZWYTRD-UHFFFAOYSA-N
XLogP15.37
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001273.32
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tris[2,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)-4-pyridinyl]phosphane?
The IUPAC name of tris[2,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)-4-pyridinyl]phosphane (CID 122471371) is tris[2,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)-4-pyridinyl]phosphane.
What is the SMILES notation for tris[2,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)-4-pyridinyl]phosphane?
The canonical SMILES for tris[2,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)-4-pyridinyl]phosphane is FC(F)(F)C(F)(F)C(F)(F)c1cc(P(c2cc(C(F)(F)C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)C(F)(F)F)c2)c2cc(C(F)(F)C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)C(F)(F)F)c2)cc(C(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of tris[2,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)-4-pyridinyl]phosphane?
The InChIKey is IPAFGPPPZWYTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H6F42N3P/c34-16(35,22(46,47)28(58,59)60)10-1-7(2-11(76-10)17(36,37)23(48,49)29(61,62)63)79(8-3-12(18(38,39)24(50,51)30(64,65)66)77-13(4-8)19(40,41)25(52,53)31(67,68)69)9-5-14(20(42,43)26(54,55)32(70,71)72)78-15(6-9)21(44,45)27(56,57)33(73,74)75/h1-6H.
What are the key properties of tris[2,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)-4-pyridinyl]phosphane?
tris[2,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)-4-pyridinyl]phosphane has a molecular weight of 1273.32 g/mol, XLogP of 15.37, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)-4-pyridinyl]phosphane is sourced from PubChem (CID 122471371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).