3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate)

C254H186BrClF238O33 — CID 159952036

IUPAC3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate)
SMILESCCCCCBr.COC(=O)c1cc(O)cc(O)c1.COC(=O)c1cc(O)cc(O)c1.COC(=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)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)c1.COC(=O)c1cc(OCc2cc(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)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)c2)cc(OCc2cc(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)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)c2)c1.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(CCl)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)c1.O=C(O)c1cc(OCc2cc(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)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)c2)cc(OCc2cc(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)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)c2)c1.OCc1cc(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)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)c1
InChIInChI=1S/C70H48F68O8.C69H46F68O8.C32H22F34O4.C31H21ClF34O2.C31H22F34O3.2C8H8O4.C5H11Br/c1-140-38(139)31-22-36(145-27-29-18-32(141-14-6-2-10-39(71,72)43(79,80)47(87,88)51(95,96)55(103,104)59(111,112)63(119,120)67(127,128)129)24-33(19-29)142-15-7-3-11-40(73,74)44(81,82)48(89,90)52(97,98)56(105,106)60(113,114)64(121,122)68(130,131)132)26-37(23-31)146-28-30-20-34(143-16-8-4-12-41(75,76)45(83,84)49(91,92)53(99,100)57(107,108)61(115,116)65(123,124)69(133,134)135)25-35(21-30)144-17-9-5-13-42(77,78)46(85,86)50(93,94)54(101,102)58(109,110)62(117,118)66(125,126)70(136,137)138;70-38(71,42(78,79)46(86,87)50(94,95)54(102,103)58(110,111)62(118,119)66(126,127)128)9-1-5-13-140-31-17-28(18-32(23-31)141-14-6-2-10-39(72,73)43(80,81)47(88,89)51(96,97)55(104,105)59(112,113)63(120,121)67(129,130)131)26-144-35-21-30(37(138)139)22-36(25-35)145-27-29-19-33(142-15-7-3-11-40(74,75)44(82,83)48(90,91)52(98,99)56(106,107)60(114,115)64(122,123)68(132,133)134)24-34(20-29)143-16-8-4-12-41(76,77)45(84,85)49(92,93)53(100,101)57(108,109)61(116,117)65(124,125)69(135,136)137;1-68-16(67)13-10-14(69-8-4-2-6-17(33,34)19(37,38)21(41,42)23(45,46)25(49,50)27(53,54)29(57,58)31(61,62)63)12-15(11-13)70-9-5-3-7-18(35,36)20(39,40)22(43,44)24(47,48)26(51,52)28(55,56)30(59,60)32(64,65)66;32-12-13-9-14(67-7-3-1-5-16(33,34)18(37,38)20(41,42)22(45,46)24(49,50)26(53,54)28(57,58)30(61,62)63)11-15(10-13)68-8-4-2-6-17(35,36)19(39,40)21(43,44)23(47,48)25(51,52)27(55,56)29(59,60)31(64,65)66;32-16(33,18(36,37)20(40,41)22(44,45)24(48,49)26(52,53)28(56,57)30(60,61)62)5-1-3-7-67-14-9-13(12-66)10-15(11-14)68-8-4-2-6-17(34,35)19(38,39)21(42,43)23(46,47)25(50,51)27(54,55)29(58,59)31(63,64)65;2*1-12-8(11)5-2-6(9)4-7(10)3-5;1-2-3-4-5-6/h18-26H,2-17,27-28H2,1H3;17-25H,1-16,26-27H2,(H,138,139);10-12H,2-9H2,1H3;9-11H,1-8,12H2;9-11,66H,1-8,12H2;2*2-4,9-10H,1H3;2-5H2,1H3
InChIKeyOCFWTLGZDIRZQQ-UHFFFAOYSA-N
MW8403.13 g/mol
LogP118.43
Rot. Bonds190

About 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate)

3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate) (PubChem CID 159952036) has the molecular formula C254H186BrClF238O33 and a molecular weight of 8403.13 g/mol. Its IUPAC name is 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate).

Molecular Properties

Compound Name3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate)
PubChem CID159952036
Molecular FormulaC254H186BrClF238O33
Molecular Weight8403.13 g/mol
Exact Mass8398.79
IUPAC Name3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate)
SMILESCCCCCBr.COC(=O)c1cc(O)cc(O)c1.COC(=O)c1cc(O)cc(O)c1.COC(=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)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)c1.COC(=O)c1cc(OCc2cc(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)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)c2)cc(OCc2cc(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)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)c2)c1.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(CCl)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)c1.O=C(O)c1cc(OCc2cc(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)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)c2)cc(OCc2cc(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)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)c2)c1.OCc1cc(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)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)c1
InChIInChI=1S/C70H48F68O8.C69H46F68O8.C32H22F34O4.C31H21ClF34O2.C31H22F34O3.2C8H8O4.C5H11Br/c1-140-38(139)31-22-36(145-27-29-18-32(141-14-6-2-10-39(71,72)43(79,80)47(87,88)51(95,96)55(103,104)59(111,112)63(119,120)67(127,128)129)24-33(19-29)142-15-7-3-11-40(73,74)44(81,82)48(89,90)52(97,98)56(105,106)60(113,114)64(121,122)68(130,131)132)26-37(23-31)146-28-30-20-34(143-16-8-4-12-41(75,76)45(83,84)49(91,92)53(99,100)57(107,108)61(115,116)65(123,124)69(133,134)135)25-35(21-30)144-17-9-5-13-42(77,78)46(85,86)50(93,94)54(101,102)58(109,110)62(117,118)66(125,126)70(136,137)138;70-38(71,42(78,79)46(86,87)50(94,95)54(102,103)58(110,111)62(118,119)66(126,127)128)9-1-5-13-140-31-17-28(18-32(23-31)141-14-6-2-10-39(72,73)43(80,81)47(88,89)51(96,97)55(104,105)59(112,113)63(120,121)67(129,130)131)26-144-35-21-30(37(138)139)22-36(25-35)145-27-29-19-33(142-15-7-3-11-40(74,75)44(82,83)48(90,91)52(98,99)56(106,107)60(114,115)64(122,123)68(132,133)134)24-34(20-29)143-16-8-4-12-41(76,77)45(84,85)49(92,93)53(100,101)57(108,109)61(116,117)65(124,125)69(135,136)137;1-68-16(67)13-10-14(69-8-4-2-6-17(33,34)19(37,38)21(41,42)23(45,46)25(49,50)27(53,54)29(57,58)31(61,62)63)12-15(11-13)70-9-5-3-7-18(35,36)20(39,40)22(43,44)24(47,48)26(51,52)28(55,56)30(59,60)32(64,65)66;32-12-13-9-14(67-7-3-1-5-16(33,34)18(37,38)20(41,42)22(45,46)24(49,50)26(53,54)28(57,58)30(61,62)63)11-15(10-13)68-8-4-2-6-17(35,36)19(39,40)21(43,44)23(47,48)25(51,52)27(55,56)29(59,60)31(64,65)66;32-16(33,18(36,37)20(40,41)22(44,45)24(48,49)26(52,53)28(56,57)30(60,61)62)5-1-3-7-67-14-9-13(12-66)10-15(11-14)68-8-4-2-6-17(34,35)19(38,39)21(42,43)23(46,47)25(50,51)27(54,55)29(58,59)31(63,64)65;2*1-12-8(11)5-2-6(9)4-7(10)3-5;1-2-3-4-5-6/h18-26H,2-17,27-28H2,1H3;17-25H,1-16,26-27H2,(H,138,139);10-12H,2-9H2,1H3;9-11H,1-8,12H2;9-11,66H,1-8,12H2;2*2-4,9-10H,1H3;2-5H2,1H3
InChIKeyOCFWTLGZDIRZQQ-UHFFFAOYSA-N
XLogP118.43
TPSA409.79 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds190
Heavy Atoms527
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5008403.13
LogP ≤ 5118.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Analyze 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate) with MolForge

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Related Compounds

[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol
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CID 101262473
dimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate
CID 52911532
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate
CID 102220064
lithium;alumane;bis([3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methanol);9-(4-bromobutyl)carbazole;hydride;methyl 3,5-bis(4-carbazol-9-ylbutoxy)benzoate;methyl 3,5-dihydroxybenzoate
CID 160978500
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
dimethyl 5-[(2-fluorophenyl)methoxy]benzene-1,3-dicarboxylate;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoic acid;3-[(2-fluorophenyl)methoxy]-5-methoxycarbonylbenzoic acid;methyl 3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoate
CID 159016040
methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102509272
methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate
CID 101495125
3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid
CID 101023715
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CID 121005447

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate)?
The IUPAC name of 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate) (CID 159952036) is 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate).
What is the SMILES notation for 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate)?
The canonical SMILES for 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate) is CCCCCBr.COC(=O)c1cc(O)cc(O)c1.COC(=O)c1cc(O)cc(O)c1.COC(=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)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)c1.COC(=O)c1cc(OCc2cc(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)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)c2)cc(OCc2cc(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)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)c2)c1.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(CCl)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)c1.O=C(O)c1cc(OCc2cc(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)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)c2)cc(OCc2cc(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)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)c2)c1.OCc1cc(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)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)c1.
What is the InChIKey of 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate)?
The InChIKey is OCFWTLGZDIRZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H48F68O8.C69H46F68O8.C32H22F34O4.C31H21ClF34O2.C31H22F34O3.2C8H8O4.C5H11Br/c1-140-38(139)31-22-36(145-27-29-18-32(141-14-6-2-10-39(71,72)43(79,80)47(87,88)51(95,96)55(103,104)59(111,112)63(119,120)67(127,128)129)24-33(19-29)142-15-7-3-11-40(73,74)44(81,82)48(89,90)52(97,98)56(105,106)60(113,114)64(121,122)68(130,131)132)26-37(23-31)146-28-30-20-34(143-16-8-4-12-41(75,76)45(83,84)49(91,92)53(99,100)57(107,108)61(115,116)65(123,124)69(133,134)135)25-35(21-30)144-17-9-5-13-42(77,78)46(85,86)50(93,94)54(101,102)58(109,110)62(117,118)66(125,126)70(136,137)138;70-38(71,42(78,79)46(86,87)50(94,95)54(102,103)58(110,111)62(118,119)66(126,127)128)9-1-5-13-140-31-17-28(18-32(23-31)141-14-6-2-10-39(72,73)43(80,81)47(88,89)51(96,97)55(104,105)59(112,113)63(120,121)67(129,130)131)26-144-35-21-30(37(138)139)22-36(25-35)145-27-29-19-33(142-15-7-3-11-40(74,75)44(82,83)48(90,91)52(98,99)56(106,107)60(114,115)64(122,123)68(132,133)134)24-34(20-29)143-16-8-4-12-41(76,77)45(84,85)49(92,93)53(100,101)57(108,109)61(116,117)65(124,125)69(135,136)137;1-68-16(67)13-10-14(69-8-4-2-6-17(33,34)19(37,38)21(41,42)23(45,46)25(49,50)27(53,54)29(57,58)31(61,62)63)12-15(11-13)70-9-5-3-7-18(35,36)20(39,40)22(43,44)24(47,48)26(51,52)28(55,56)30(59,60)32(64,65)66;32-12-13-9-14(67-7-3-1-5-16(33,34)18(37,38)20(41,42)22(45,46)24(49,50)26(53,54)28(57,58)30(61,62)63)11-15(10-13)68-8-4-2-6-17(35,36)19(39,40)21(43,44)23(47,48)25(51,52)27(55,56)29(59,60)31(64,65)66;32-16(33,18(36,37)20(40,41)22(44,45)24(48,49)26(52,53)28(56,57)30(60,61)62)5-1-3-7-67-14-9-13(12-66)10-15(11-14)68-8-4-2-6-17(34,35)19(38,39)21(42,43)23(46,47)25(50,51)27(54,55)29(58,59)31(63,64)65;2*1-12-8(11)5-2-6(9)4-7(10)3-5;1-2-3-4-5-6/h18-26H,2-17,27-28H2,1H3;17-25H,1-16,26-27H2,(H,138,139);10-12H,2-9H2,1H3;9-11H,1-8,12H2;9-11,66H,1-8,12H2;2*2-4,9-10H,1H3;2-5H2,1H3.
What are the key properties of 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate)?
3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate) has a molecular weight of 8403.13 g/mol, XLogP of 118.43, 190 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate) is sourced from PubChem (CID 159952036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).