(3-oxo-4-pyren-1-ylbutyl) 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate

C63H41F51O6 — CID 58627145

IUPAC(3-oxo-4-pyren-1-ylbutyl) 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate
SMILESO=C(CCOC(=O)c1cc(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)c(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)c(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)c1)Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C63H41F51O6/c64-40(65,43(70,71)46(76,77)49(82,83)52(88,89)55(94,95)58(100,101)61(106,107)108)17-1-4-20-117-34-25-31(39(116)120-23-16-32(115)24-30-13-12-29-11-10-27-8-7-9-28-14-15-33(30)37(29)36(27)28)26-35(118-21-5-2-18-41(66,67)44(72,73)47(78,79)50(84,85)53(90,91)56(96,97)59(102,103)62(109,110)111)38(34)119-22-6-3-19-42(68,69)45(74,75)48(80,81)51(86,87)54(92,93)57(98,99)60(104,105)63(112,113)114/h7-15,25-26H,1-6,16-24H2
InChIKeyXTRAZPMBVHKZCE-UHFFFAOYSA-N
MW1862.91 g/mol
LogP25.62
Rot. Bonds42

About (3-oxo-4-pyren-1-ylbutyl) 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate

(3-oxo-4-pyren-1-ylbutyl) 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate (PubChem CID 58627145) has the molecular formula C63H41F51O6 and a molecular weight of 1862.91 g/mol. Its IUPAC name is (3-oxo-4-pyren-1-ylbutyl) 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate.

Molecular Properties

Compound Name(3-oxo-4-pyren-1-ylbutyl) 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate
PubChem CID58627145
Molecular FormulaC63H41F51O6
Molecular Weight1862.91 g/mol
Exact Mass1862.21
IUPAC Name(3-oxo-4-pyren-1-ylbutyl) 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate
SMILESO=C(CCOC(=O)c1cc(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)c(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)c(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)c1)Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C63H41F51O6/c64-40(65,43(70,71)46(76,77)49(82,83)52(88,89)55(94,95)58(100,101)61(106,107)108)17-1-4-20-117-34-25-31(39(116)120-23-16-32(115)24-30-13-12-29-11-10-27-8-7-9-28-14-15-33(30)37(29)36(27)28)26-35(118-21-5-2-18-41(66,67)44(72,73)47(78,79)50(84,85)53(90,91)56(96,97)59(102,103)62(109,110)111)38(34)119-22-6-3-19-42(68,69)45(74,75)48(80,81)51(86,87)54(92,93)57(98,99)60(104,105)63(112,113)114/h7-15,25-26H,1-6,16-24H2
InChIKeyXTRAZPMBVHKZCE-UHFFFAOYSA-N
XLogP25.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001862.91
LogP ≤ 525.62
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-4-pyren-1-ylbutyl) 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate?
The IUPAC name of (3-oxo-4-pyren-1-ylbutyl) 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate (CID 58627145) is (3-oxo-4-pyren-1-ylbutyl) 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate.
What is the SMILES notation for (3-oxo-4-pyren-1-ylbutyl) 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate?
The canonical SMILES for (3-oxo-4-pyren-1-ylbutyl) 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate is O=C(CCOC(=O)c1cc(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)c(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)c(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)c1)Cc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of (3-oxo-4-pyren-1-ylbutyl) 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate?
The InChIKey is XTRAZPMBVHKZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41F51O6/c64-40(65,43(70,71)46(76,77)49(82,83)52(88,89)55(94,95)58(100,101)61(106,107)108)17-1-4-20-117-34-25-31(39(116)120-23-16-32(115)24-30-13-12-29-11-10-27-8-7-9-28-14-15-33(30)37(29)36(27)28)26-35(118-21-5-2-18-41(66,67)44(72,73)47(78,79)50(84,85)53(90,91)56(96,97)59(102,103)62(109,110)111)38(34)119-22-6-3-19-42(68,69)45(74,75)48(80,81)51(86,87)54(92,93)57(98,99)60(104,105)63(112,113)114/h7-15,25-26H,1-6,16-24H2.
What are the key properties of (3-oxo-4-pyren-1-ylbutyl) 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate?
(3-oxo-4-pyren-1-ylbutyl) 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate has a molecular weight of 1862.91 g/mol, XLogP of 25.62, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-4-pyren-1-ylbutyl) 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate is sourced from PubChem (CID 58627145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).