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

C63H43F51O5 — CID 22719299

IUPAC4-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(OCCCCc1ccc2ccc3cccc4ccc1c2c34)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
InChIInChI=1S/C63H43F51O5/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)19-2-6-22-116-34-26-32(39(115)119-25-5-1-10-28-13-14-31-16-15-29-11-9-12-30-17-18-33(28)37(31)36(29)30)27-35(117-23-7-3-20-41(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)118-24-8-4-21-42(68,69)45(74,75)48(80,81)51(86,87)54(92,93)57(98,99)60(104,105)63(112,113)114/h9,11-18,26-27H,1-8,10,19-25H2
InChIKeyVETVREMTEYGDCU-UHFFFAOYSA-N
MW1848.93 g/mol
LogP26.44
Rot. Bonds42

About 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

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 22719299) has the molecular formula C63H43F51O5 and a molecular weight of 1848.93 g/mol. Its IUPAC name is 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 Name4-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 CID22719299
Molecular FormulaC63H43F51O5
Molecular Weight1848.93 g/mol
Exact Mass1848.23
IUPAC Name4-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(OCCCCc1ccc2ccc3cccc4ccc1c2c34)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
InChIInChI=1S/C63H43F51O5/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)19-2-6-22-116-34-26-32(39(115)119-25-5-1-10-28-13-14-31-16-15-29-11-9-12-30-17-18-33(28)37(31)36(29)30)27-35(117-23-7-3-20-41(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)118-24-8-4-21-42(68,69)45(74,75)48(80,81)51(86,87)54(92,93)57(98,99)60(104,105)63(112,113)114/h9,11-18,26-27H,1-8,10,19-25H2
InChIKeyVETVREMTEYGDCU-UHFFFAOYSA-N
XLogP26.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001848.93
LogP ≤ 526.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 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 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 22719299) is 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 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 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(OCCCCc1ccc2ccc3cccc4ccc1c2c34)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.
What is the InChIKey of 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 VETVREMTEYGDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H43F51O5/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)19-2-6-22-116-34-26-32(39(115)119-25-5-1-10-28-13-14-31-16-15-29-11-9-12-30-17-18-33(28)37(31)36(29)30)27-35(117-23-7-3-20-41(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)118-24-8-4-21-42(68,69)45(74,75)48(80,81)51(86,87)54(92,93)57(98,99)60(104,105)63(112,113)114/h9,11-18,26-27H,1-8,10,19-25H2.
What are the key properties of 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?
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 1848.93 g/mol, XLogP of 26.44, 42 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 22719299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).