2,6-dipyridin-2-yl-4-[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]pyridine

C57H36F51N3O3 — CID 101367271

IUPAC2,6-dipyridin-2-yl-4-[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]pyridine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCOc1cc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C57H36F51N3O3/c58-34(59,37(64,65)40(70,71)43(76,77)46(82,83)49(88,89)52(94,95)55(100,101)102)13-3-8-18-112-31-23-26(25-21-29(27-11-1-6-16-109-27)111-30(22-25)28-12-2-7-17-110-28)24-32(113-19-9-4-14-35(60,61)38(66,67)41(72,73)44(78,79)47(84,85)50(90,91)53(96,97)56(103,104)105)33(31)114-20-10-5-15-36(62,63)39(68,69)42(74,75)45(80,81)48(86,87)51(92,93)54(98,99)57(106,107)108/h1-2,6-7,11-12,16-17,21-24H,3-5,8-10,13-15,18-20H2
InChIKeyOPTRBRFMVDHLNC-UHFFFAOYSA-N
MW1779.83 g/mol
LogP24.55
Rot. Bonds39

About 2,6-dipyridin-2-yl-4-[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]pyridine

2,6-dipyridin-2-yl-4-[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]pyridine (PubChem CID 101367271) has the molecular formula C57H36F51N3O3 and a molecular weight of 1779.83 g/mol. Its IUPAC name is 2,6-dipyridin-2-yl-4-[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]pyridine.

Molecular Properties

Compound Name2,6-dipyridin-2-yl-4-[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]pyridine
PubChem CID101367271
Molecular FormulaC57H36F51N3O3
Molecular Weight1779.83 g/mol
Exact Mass1779.19
IUPAC Name2,6-dipyridin-2-yl-4-[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]pyridine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCOc1cc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C57H36F51N3O3/c58-34(59,37(64,65)40(70,71)43(76,77)46(82,83)49(88,89)52(94,95)55(100,101)102)13-3-8-18-112-31-23-26(25-21-29(27-11-1-6-16-109-27)111-30(22-25)28-12-2-7-17-110-28)24-32(113-19-9-4-14-35(60,61)38(66,67)41(72,73)44(78,79)47(84,85)50(90,91)53(96,97)56(103,104)105)33(31)114-20-10-5-15-36(62,63)39(68,69)42(74,75)45(80,81)48(86,87)51(92,93)54(98,99)57(106,107)108/h1-2,6-7,11-12,16-17,21-24H,3-5,8-10,13-15,18-20H2
InChIKeyOPTRBRFMVDHLNC-UHFFFAOYSA-N
XLogP24.55
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001779.83
LogP ≤ 524.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,6-dipyridin-2-yl-4-[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dipyridin-2-yl-4-[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]pyridine?
The IUPAC name of 2,6-dipyridin-2-yl-4-[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]pyridine (CID 101367271) is 2,6-dipyridin-2-yl-4-[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]pyridine.
What is the SMILES notation for 2,6-dipyridin-2-yl-4-[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]pyridine?
The canonical SMILES for 2,6-dipyridin-2-yl-4-[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]pyridine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCOc1cc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,6-dipyridin-2-yl-4-[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]pyridine?
The InChIKey is OPTRBRFMVDHLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36F51N3O3/c58-34(59,37(64,65)40(70,71)43(76,77)46(82,83)49(88,89)52(94,95)55(100,101)102)13-3-8-18-112-31-23-26(25-21-29(27-11-1-6-16-109-27)111-30(22-25)28-12-2-7-17-110-28)24-32(113-19-9-4-14-35(60,61)38(66,67)41(72,73)44(78,79)47(84,85)50(90,91)53(96,97)56(103,104)105)33(31)114-20-10-5-15-36(62,63)39(68,69)42(74,75)45(80,81)48(86,87)51(92,93)54(98,99)57(106,107)108/h1-2,6-7,11-12,16-17,21-24H,3-5,8-10,13-15,18-20H2.
What are the key properties of 2,6-dipyridin-2-yl-4-[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]pyridine?
2,6-dipyridin-2-yl-4-[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]pyridine has a molecular weight of 1779.83 g/mol, XLogP of 24.55, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dipyridin-2-yl-4-[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]pyridine is sourced from PubChem (CID 101367271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).