tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate

C156H258F64O10 — CID 158723172

IUPACtris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCC(C)(C)c1ccc(C(C)(C)C)cc1.CCC(C)(C)c1ccc(C(C)(C)C)cc1.CCC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H14F16O2.2C15H24.C14H12F16O2.3C14H22.C13H14F12O2.C12H12F12O2.C10H12F8O2.20CH4/c1-4-8(2,3)7(32)33-5-9(18,19)11(22,23)13(26,27)15(30,31)14(28,29)12(24,25)10(20,21)6(16)17;2*1-7-15(5,6)13-10-8-12(9-11-13)14(2,3)4;1-3-5(2)6(31)32-4-8(17,18)10(21,22)12(25,26)14(29,30)13(27,28)11(23,24)9(19,20)7(15)16;3*1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-4-8(2,3)7(26)27-5-9(16,17)11(20,21)13(24,25)12(22,23)10(18,19)6(14)15;1-3-5(2)6(25)26-4-8(15,16)10(19,20)12(23,24)11(21,22)9(17,18)7(13)14;1-3-5(2)6(19)20-4-8(13,14)10(17,18)9(15,16)7(11)12;;;;;;;;;;;;;;;;;;;;/h6H,4-5H2,1-3H3;2*8-11H,7H2,1-6H3;5,7H,3-4H2,1-2H3;3*7-11H,6H2,1-5H3;6H,4-5H2,1-3H3;5,7H,3-4H2,1-2H3;5,7H,3-4H2,1-2H3;20*1H4
InChIKeyIKEAWKUMBZJFEK-UHFFFAOYSA-N
MW3509.64 g/mol
LogP62.70
Rot. Bonds57

About tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate

tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate (PubChem CID 158723172) has the molecular formula C156H258F64O10 and a molecular weight of 3509.64 g/mol. Its IUPAC name is tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate.

Molecular Properties

Compound Nametris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate
PubChem CID158723172
Molecular FormulaC156H258F64O10
Molecular Weight3509.64 g/mol
Exact Mass3507.87
IUPAC Nametris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCC(C)(C)c1ccc(C(C)(C)C)cc1.CCC(C)(C)c1ccc(C(C)(C)C)cc1.CCC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H14F16O2.2C15H24.C14H12F16O2.3C14H22.C13H14F12O2.C12H12F12O2.C10H12F8O2.20CH4/c1-4-8(2,3)7(32)33-5-9(18,19)11(22,23)13(26,27)15(30,31)14(28,29)12(24,25)10(20,21)6(16)17;2*1-7-15(5,6)13-10-8-12(9-11-13)14(2,3)4;1-3-5(2)6(31)32-4-8(17,18)10(21,22)12(25,26)14(29,30)13(27,28)11(23,24)9(19,20)7(15)16;3*1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-4-8(2,3)7(26)27-5-9(16,17)11(20,21)13(24,25)12(22,23)10(18,19)6(14)15;1-3-5(2)6(25)26-4-8(15,16)10(19,20)12(23,24)11(21,22)9(17,18)7(13)14;1-3-5(2)6(19)20-4-8(13,14)10(17,18)9(15,16)7(11)12;;;;;;;;;;;;;;;;;;;;/h6H,4-5H2,1-3H3;2*8-11H,7H2,1-6H3;5,7H,3-4H2,1-2H3;3*7-11H,6H2,1-5H3;6H,4-5H2,1-3H3;5,7H,3-4H2,1-2H3;5,7H,3-4H2,1-2H3;20*1H4
InChIKeyIKEAWKUMBZJFEK-UHFFFAOYSA-N
XLogP62.70
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds57
Heavy Atoms230
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003509.64
LogP ≤ 562.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate?
The IUPAC name of tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate (CID 158723172) is tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate.
What is the SMILES notation for tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate?
The canonical SMILES for tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCC(C)(C)c1ccc(C(C)(C)C)cc1.CCC(C)(C)c1ccc(C(C)(C)C)cc1.CCC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate?
The InChIKey is IKEAWKUMBZJFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F16O2.2C15H24.C14H12F16O2.3C14H22.C13H14F12O2.C12H12F12O2.C10H12F8O2.20CH4/c1-4-8(2,3)7(32)33-5-9(18,19)11(22,23)13(26,27)15(30,31)14(28,29)12(24,25)10(20,21)6(16)17;2*1-7-15(5,6)13-10-8-12(9-11-13)14(2,3)4;1-3-5(2)6(31)32-4-8(17,18)10(21,22)12(25,26)14(29,30)13(27,28)11(23,24)9(19,20)7(15)16;3*1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-4-8(2,3)7(26)27-5-9(16,17)11(20,21)13(24,25)12(22,23)10(18,19)6(14)15;1-3-5(2)6(25)26-4-8(15,16)10(19,20)12(23,24)11(21,22)9(17,18)7(13)14;1-3-5(2)6(19)20-4-8(13,14)10(17,18)9(15,16)7(11)12;;;;;;;;;;;;;;;;;;;;/h6H,4-5H2,1-3H3;2*8-11H,7H2,1-6H3;5,7H,3-4H2,1-2H3;3*7-11H,6H2,1-5H3;6H,4-5H2,1-3H3;5,7H,3-4H2,1-2H3;5,7H,3-4H2,1-2H3;20*1H4.
What are the key properties of tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate?
tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate has a molecular weight of 3509.64 g/mol, XLogP of 62.70, 57 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate is sourced from PubChem (CID 158723172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).