Question 1

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-[2,3,5,6-tetrafluoro-4-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2,3,5,6-tetrafluoro-4-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-5-yl]phenoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]phenyl]-1,2,4-oxadiazole?

Accepted Answer

The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-[2,3,5,6-tetrafluoro-4-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2,3,5,6-tetrafluoro-4-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-5-yl]phenoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]phenyl]-1,2,4-oxadiazole (CID 101424349) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-[2,3,5,6-tetrafluoro-4-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2,3,5,6-tetrafluoro-4-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-5-yl]phenoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]phenyl]-1,2,4-oxadiazole.

Question 2

What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-[2,3,5,6-tetrafluoro-4-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2,3,5,6-tetrafluoro-4-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-5-yl]phenoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]phenyl]-1,2,4-oxadiazole?

Accepted Answer

The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-[2,3,5,6-tetrafluoro-4-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2,3,5,6-tetrafluoro-4-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-5-yl]phenoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]phenyl]-1,2,4-oxadiazole is CC(C)(C)c1cc2c(Oc3c(F)c(F)c(-c4nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)no4)c(F)c3F)c(c1)Cc1cc(C(C)(C)C)cc(c1Oc1c(F)c(F)c(-c3nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)no3)c(F)c1F)Cc1cc(C(C)(C)C)cc(c1Oc1c(F)c(F)c(-c3nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)no3)c(F)c1F)Cc1cc(C(C)(C)C)cc(c1Oc1c(F)c(F)c(-c3nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)no3)c(F)c1F)Cc1cc(C(C)(C)C)cc(c1Oc1c(F)c(F)c(-c3nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)no3)c(F)c1F)C2.

Question 3

What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-[2,3,5,6-tetrafluoro-4-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2,3,5,6-tetrafluoro-4-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-5-yl]phenoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]phenyl]-1,2,4-oxadiazole?

Accepted Answer

The InChIKey is OENAYDMARHEUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H65F95N10O10/c1-91(2,3)41-21-31-16-33-23-42(92(4,5)6)25-35(72(33)237-77-63(143)53(133)47(54(134)64(77)144)82-227-87(232-242-82)97(153,154)102(163,164)107(173,174)112(183,184)117(193,194)122(203,204)127(214,215)216)18-37-27-44(94(10,11)12)29-39(74(37)239-79-67(147)57(137)49(58(138)68(79)148)84-229-89(234-244-84)99(157,158)104(167,168)109(177,178)114(187,188)119(197,198)124(207,208)129(220,221)222)20-40-30-45(95(13,14)15)28-38(75(40)240-80-69(149)59(139)50(60(140)70(80)150)85-230-90(235-245-85)100(159,160)105(169,170)110(179,180)115(189,190)120(199,200)125(209,210)130(223,224)225)19-36-26-43(93(7,8)9)24-34(73(36)238-78-65(145)55(135)48(56(136)66(78)146)83-228-88(233-243-83)98(155,156)103(165,166)108(175,176)113(185,186)118(195,196)123(205,206)128(217,218)219)17-32(22-41)71(31)236-76-61(141)51(131)46(52(132)62(76)142)81-226-86(231-241-81)96(151,152)101(161,162)106(171,172)111(181,182)116(191,192)121(201,202)126(211,212)213/h21-30H,16-20H2,1-15H3.

Question 4

What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-[2,3,5,6-tetrafluoro-4-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2,3,5,6-tetrafluoro-4-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-5-yl]phenoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]phenyl]-1,2,4-oxadiazole?

Accepted Answer

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-[2,3,5,6-tetrafluoro-4-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2,3,5,6-tetrafluoro-4-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-5-yl]phenoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 3731.82 g/mol, XLogP of 50.59, 45 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-[2,3,5,6-tetrafluoro-4-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2,3,5,6-tetrafluoro-4-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-5-yl]phenoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 101424349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	3731.82
LogP ≤ 5	50.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-[2,3,5,6-tetrafluoro-4-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2,3,5,6-tetrafluoro-4-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-5-yl]phenoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]phenyl]-1,2,4-oxadiazole
PubChem CID	101424349
Molecular Formula	C130H65F95N10O10
Molecular Weight	3731.82 g/mol
Exact Mass	3730.34
IUPAC Name	3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-[2,3,5,6-tetrafluoro-4-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2,3,5,6-tetrafluoro-4-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-5-yl]phenoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]phenyl]-1,2,4-oxadiazole
SMILES	CC(C)(C)c1cc2c(Oc3c(F)c(F)c(-c4nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)no4)c(F)c3F)c(c1)Cc1cc(C(C)(C)C)cc(c1Oc1c(F)c(F)c(-c3nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)no3)c(F)c1F)Cc1cc(C(C)(C)C)cc(c1Oc1c(F)c(F)c(-c3nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)no3)c(F)c1F)Cc1cc(C(C)(C)C)cc(c1Oc1c(F)c(F)c(-c3nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)no3)c(F)c1F)Cc1cc(C(C)(C)C)cc(c1Oc1c(F)c(F)c(-c3nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)no3)c(F)c1F)C2
InChI	InChI=1S/C130H65F95N10O10/c1-91(2,3)41-21-31-16-33-23-42(92(4,5)6)25-35(72(33)237-77-63(143)53(133)47(54(134)64(77)144)82-227-87(232-242-82)97(153,154)102(163,164)107(173,174)112(183,184)117(193,194)122(203,204)127(214,215)216)18-37-27-44(94(10,11)12)29-39(74(37)239-79-67(147)57(137)49(58(138)68(79)148)84-229-89(234-244-84)99(157,158)104(167,168)109(177,178)114(187,188)119(197,198)124(207,208)129(220,221)222)20-40-30-45(95(13,14)15)28-38(75(40)240-80-69(149)59(139)50(60(140)70(80)150)85-230-90(235-245-85)100(159,160)105(169,170)110(179,180)115(189,190)120(199,200)125(209,210)130(223,224)225)19-36-26-43(93(7,8)9)24-34(73(36)238-78-65(145)55(135)48(56(136)66(78)146)83-228-88(233-243-83)98(155,156)103(165,166)108(175,176)113(185,186)118(195,196)123(205,206)128(217,218)219)17-32(22-41)71(31)236-76-61(141)51(131)46(52(132)62(76)142)81-226-86(231-241-81)96(151,152)101(161,162)106(171,172)111(181,182)116(191,192)121(201,202)126(211,212)213/h21-30H,16-20H2,1-15H3
InChIKey	OENAYDMARHEUBM-UHFFFAOYSA-N
XLogP	50.59
TPSA	240.75 Å²
H-Bond Donors
H-Bond Acceptors	20
Rotatable Bonds	45
Heavy Atoms	245
Complexity	—