1-[4-[3,5-bis[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline

C123H73F30NO — CID 89018954

IUPAC1-[4-[3,5-bis[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline
SMILESCC1(C(F)(F)F)c2ccccc2-c2ccc3c(c21)C(C)(C(F)(F)F)c1c-3ccc2c1C(C)(C(F)(F)F)c1c-2ccc2c1C(C)(C(F)(F)F)c1c-2ccc2c1C(C)(C(F)(F)F)c1cc(-c3cc(Oc4ccc(-c5nccc6ccccc56)cc4)cc(-c4ccc5c(c4)C(C)(C(F)(F)F)c4c-5ccc5c4C(C)(C(F)(F)F)c4c-5ccc5c4C(C)(C(F)(F)F)c4c-5ccc5c4C(C)(C(F)(F)F)c4c-5ccc5c4C(C)(C(F)(F)F)c4ccccc4-5)c3)ccc1-2
InChIInChI=1S/C123H73F30NO/c1-104(114(124,125)126)83-21-15-13-19-63(83)67-31-35-71-75-39-43-79-81-45-41-77-73-37-33-69-65-29-25-56(52-85(65)106(3,116(130,131)132)89(69)93(73)110(7,120(142,143)144)97(77)101(81)112(9,122(148,149)150)99(79)95(75)108(5,118(136,137)138)91(71)87(67)104)58-49-59(51-61(50-58)155-60-27-23-55(24-28-60)103-62-18-12-11-17-54(62)47-48-154-103)57-26-30-66-70-34-38-74-78-42-46-82-80-44-40-76-72-36-32-68-64-20-14-16-22-84(64)105(2,115(127,128)129)88(68)92(72)109(6,119(139,140)141)96(76)100(80)113(10,123(151,152)153)102(82)98(78)111(8,121(145,146)147)94(74)90(70)107(4,86(66)53-57)117(133,134)135/h11-53H,1-10H3
InChIKeyVRTQVOYGRSUGJS-UHFFFAOYSA-N
MW2150.88 g/mol
LogP37.52
Rot. Bonds5

About 1-[4-[3,5-bis[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline

1-[4-[3,5-bis[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline (PubChem CID 89018954) has the molecular formula C123H73F30NO and a molecular weight of 2150.88 g/mol. Its IUPAC name is 1-[4-[3,5-bis[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[4-[3,5-bis[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline
PubChem CID89018954
Molecular FormulaC123H73F30NO
Molecular Weight2150.88 g/mol
Exact Mass2149.52
IUPAC Name1-[4-[3,5-bis[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline
SMILESCC1(C(F)(F)F)c2ccccc2-c2ccc3c(c21)C(C)(C(F)(F)F)c1c-3ccc2c1C(C)(C(F)(F)F)c1c-2ccc2c1C(C)(C(F)(F)F)c1c-2ccc2c1C(C)(C(F)(F)F)c1cc(-c3cc(Oc4ccc(-c5nccc6ccccc56)cc4)cc(-c4ccc5c(c4)C(C)(C(F)(F)F)c4c-5ccc5c4C(C)(C(F)(F)F)c4c-5ccc5c4C(C)(C(F)(F)F)c4c-5ccc5c4C(C)(C(F)(F)F)c4c-5ccc5c4C(C)(C(F)(F)F)c4ccccc4-5)c3)ccc1-2
InChIInChI=1S/C123H73F30NO/c1-104(114(124,125)126)83-21-15-13-19-63(83)67-31-35-71-75-39-43-79-81-45-41-77-73-37-33-69-65-29-25-56(52-85(65)106(3,116(130,131)132)89(69)93(73)110(7,120(142,143)144)97(77)101(81)112(9,122(148,149)150)99(79)95(75)108(5,118(136,137)138)91(71)87(67)104)58-49-59(51-61(50-58)155-60-27-23-55(24-28-60)103-62-18-12-11-17-54(62)47-48-154-103)57-26-30-66-70-34-38-74-78-42-46-82-80-44-40-76-72-36-32-68-64-20-14-16-22-84(64)105(2,115(127,128)129)88(68)92(72)109(6,119(139,140)141)96(76)100(80)113(10,123(151,152)153)102(82)98(78)111(8,121(145,146)147)94(74)90(70)107(4,86(66)53-57)117(133,134)135/h11-53H,1-10H3
InChIKeyVRTQVOYGRSUGJS-UHFFFAOYSA-N
XLogP37.52
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms155
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002150.88
LogP ≤ 537.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[3,5-bis[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline with MolForge

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Related Compounds

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6,6'-(5,5'-Bis(benzyloxy)-4,4'-di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
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1-[4-[3-[16,19,19,22,22,25,25,28-Octamethyl-16,28-bis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]-5-[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline
CID 59512910
1-[4-[3,5-Bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium
CID 59512965
3-benzyl-4-[3-(2,3-dihydro-1H-inden-1-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 66913945
1-(2-Cyclohexa-1,5-dien-1-ylethenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]isoquinoline
CID 67907171
2-[2,7-Ditert-butyl-9-[3-(2,4-difluoro-5-pyridin-2-ylphenoxy)phenyl]fluoren-9-yl]pyridine
CID 132520058
5-Decyl-2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-[2-(5-fluoro-2-methyl-4-prop-1-ynylphenyl)ethynyl]naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]pyridine
CID 134371305
2-[6-[4-[Difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]pyridine
CID 138459055
2-[4-[4-[[5,7-Difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methylpyridine
CID 138468144
2-[6-[4-[Difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]-5-methylpyridine
CID 138468150
2-[4-[2-[4-[[5,7-Difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyridine
CID 138468169

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline?
The IUPAC name of 1-[4-[3,5-bis[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline (CID 89018954) is 1-[4-[3,5-bis[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline.
What is the SMILES notation for 1-[4-[3,5-bis[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline?
The canonical SMILES for 1-[4-[3,5-bis[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline is CC1(C(F)(F)F)c2ccccc2-c2ccc3c(c21)C(C)(C(F)(F)F)c1c-3ccc2c1C(C)(C(F)(F)F)c1c-2ccc2c1C(C)(C(F)(F)F)c1c-2ccc2c1C(C)(C(F)(F)F)c1cc(-c3cc(Oc4ccc(-c5nccc6ccccc56)cc4)cc(-c4ccc5c(c4)C(C)(C(F)(F)F)c4c-5ccc5c4C(C)(C(F)(F)F)c4c-5ccc5c4C(C)(C(F)(F)F)c4c-5ccc5c4C(C)(C(F)(F)F)c4c-5ccc5c4C(C)(C(F)(F)F)c4ccccc4-5)c3)ccc1-2.
What is the InChIKey of 1-[4-[3,5-bis[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline?
The InChIKey is VRTQVOYGRSUGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C123H73F30NO/c1-104(114(124,125)126)83-21-15-13-19-63(83)67-31-35-71-75-39-43-79-81-45-41-77-73-37-33-69-65-29-25-56(52-85(65)106(3,116(130,131)132)89(69)93(73)110(7,120(142,143)144)97(77)101(81)112(9,122(148,149)150)99(79)95(75)108(5,118(136,137)138)91(71)87(67)104)58-49-59(51-61(50-58)155-60-27-23-55(24-28-60)103-62-18-12-11-17-54(62)47-48-154-103)57-26-30-66-70-34-38-74-78-42-46-82-80-44-40-76-72-36-32-68-64-20-14-16-22-84(64)105(2,115(127,128)129)88(68)92(72)109(6,119(139,140)141)96(76)100(80)113(10,123(151,152)153)102(82)98(78)111(8,121(145,146)147)94(74)90(70)107(4,86(66)53-57)117(133,134)135/h11-53H,1-10H3.
What are the key properties of 1-[4-[3,5-bis[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline?
1-[4-[3,5-bis[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline has a molecular weight of 2150.88 g/mol, XLogP of 37.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline is sourced from PubChem (CID 89018954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).