icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate

C142H186F60O40 — CID 159872205

IUPACicosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C142H186F60O40/c1-43-104(24,84(204)224-64(3)124(146,147)148)45-106(26,86(206)226-66(5)126(152,153)154)47-108(28,88(208)228-68(7)128(158,159)160)49-110(30,90(210)230-70(9)130(164,165)166)51-112(32,92(212)232-72(11)132(170,171)172)53-114(34,94(214)234-74(13)134(176,177)178)55-116(36,96(216)236-76(15)136(182,183)184)57-118(38,98(218)238-78(17)138(188,189)190)59-120(40,100(220)240-80(19)140(194,195)196)61-122(42,102(222)242-82(21)142(200,201)202)62-121(41,101(221)241-81(20)141(197,198)199)60-119(39,99(219)239-79(18)139(191,192)193)58-117(37,97(217)237-77(16)137(185,186)187)56-115(35,95(215)235-75(14)135(179,180)181)54-113(33,93(213)233-73(12)133(173,174)175)52-111(31,91(211)231-71(10)131(167,168)169)50-109(29,89(209)229-69(8)129(161,162)163)48-107(27,87(207)227-67(6)127(155,156)157)46-105(25,85(205)225-65(4)125(149,150)151)44-103(22,23)83(203)223-63(2)123(143,144)145/h63-82H,43-62H2,1-42H3
InChIKeyJMNMAFGNZMMZTR-UHFFFAOYSA-N
MW3672.89 g/mol
LogP38.83
Rot. Bonds79

About icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate

icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate (PubChem CID 159872205) has the molecular formula C142H186F60O40 and a molecular weight of 3672.89 g/mol. Its IUPAC name is icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate.

Molecular Properties

Compound Nameicosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
PubChem CID159872205
Molecular FormulaC142H186F60O40
Molecular Weight3672.89 g/mol
Exact Mass3671.16
IUPAC Nameicosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C142H186F60O40/c1-43-104(24,84(204)224-64(3)124(146,147)148)45-106(26,86(206)226-66(5)126(152,153)154)47-108(28,88(208)228-68(7)128(158,159)160)49-110(30,90(210)230-70(9)130(164,165)166)51-112(32,92(212)232-72(11)132(170,171)172)53-114(34,94(214)234-74(13)134(176,177)178)55-116(36,96(216)236-76(15)136(182,183)184)57-118(38,98(218)238-78(17)138(188,189)190)59-120(40,100(220)240-80(19)140(194,195)196)61-122(42,102(222)242-82(21)142(200,201)202)62-121(41,101(221)241-81(20)141(197,198)199)60-119(39,99(219)239-79(18)139(191,192)193)58-117(37,97(217)237-77(16)137(185,186)187)56-115(35,95(215)235-75(14)135(179,180)181)54-113(33,93(213)233-73(12)133(173,174)175)52-111(31,91(211)231-71(10)131(167,168)169)50-109(29,89(209)229-69(8)129(161,162)163)48-107(27,87(207)227-67(6)127(155,156)157)46-105(25,85(205)225-65(4)125(149,150)151)44-103(22,23)83(203)223-63(2)123(143,144)145/h63-82H,43-62H2,1-42H3
InChIKeyJMNMAFGNZMMZTR-UHFFFAOYSA-N
XLogP38.83
TPSA526.00 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds79
Heavy Atoms242
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003672.89
LogP ≤ 538.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Analyze icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate with MolForge

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Related Compounds

41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate
CID 146695697
decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 130232997
1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59002497
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 123435278
bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 158930773
hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate
CID 130208588
5-O-[2-[5,5-dimethyl-6-oxo-6-(1,1,1-trifluoropropan-2-yloxy)hexanoyl]oxyethyl] 1-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpentanedioate
CID 163958198
3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid
CID 54020408
[1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate
CID 89272636
[3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 59611868
3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-phenyl 5-O-(1,1,1-trifluoropropan-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
CID 134460793

Frequently Asked Questions

What is the IUPAC name of icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate?
The IUPAC name of icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate (CID 159872205) is icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate.
What is the SMILES notation for icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate?
The canonical SMILES for icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate is CCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F.
What is the InChIKey of icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate?
The InChIKey is JMNMAFGNZMMZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C142H186F60O40/c1-43-104(24,84(204)224-64(3)124(146,147)148)45-106(26,86(206)226-66(5)126(152,153)154)47-108(28,88(208)228-68(7)128(158,159)160)49-110(30,90(210)230-70(9)130(164,165)166)51-112(32,92(212)232-72(11)132(170,171)172)53-114(34,94(214)234-74(13)134(176,177)178)55-116(36,96(216)236-76(15)136(182,183)184)57-118(38,98(218)238-78(17)138(188,189)190)59-120(40,100(220)240-80(19)140(194,195)196)61-122(42,102(222)242-82(21)142(200,201)202)62-121(41,101(221)241-81(20)141(197,198)199)60-119(39,99(219)239-79(18)139(191,192)193)58-117(37,97(217)237-77(16)137(185,186)187)56-115(35,95(215)235-75(14)135(179,180)181)54-113(33,93(213)233-73(12)133(173,174)175)52-111(31,91(211)231-71(10)131(167,168)169)50-109(29,89(209)229-69(8)129(161,162)163)48-107(27,87(207)227-67(6)127(155,156)157)46-105(25,85(205)225-65(4)125(149,150)151)44-103(22,23)83(203)223-63(2)123(143,144)145/h63-82H,43-62H2,1-42H3.
What are the key properties of icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate?
icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate has a molecular weight of 3672.89 g/mol, XLogP of 38.83, 79 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate is sourced from PubChem (CID 159872205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).