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

C123H82F21NO — CID 59512910

About 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

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 (PubChem CID 59512910) has the molecular formula C123H82F21NO and a molecular weight of 1988.97 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59512910
• Molecular Formula: C123H82F21NO
• Molecular Weight: 1988.97 g/mol
• Exact Mass: 1987.61
• IUPAC Name: 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
• SMILES: CC1(C)c2c(ccc3c2C(C)(C)c2c-3ccc3c2C(C)(C(F)(F)F)c2ccccc2-3)-c2ccc3c(c21)C(C)(C)c1c-3ccc2c1C(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
• InChI: InChI=1S/C123H82F21NO/c1-107(2)90-74(40-42-76-78-38-34-70-66-22-16-18-24-86(66)110(7,117(124,125)126)96(70)94(78)108(3,4)92(76)90)75-41-43-77-79-39-35-72-68-32-28-59(55-88(68)112(9,119(130,131)132)97(72)95(79)109(5,6)93(77)91(75)107)61-52-62(54-64(53-61)146-63-30-26-58(27-31-63)106-65-21-15-14-20-57(65)50-51-145-106)60-29-33-69-73-37-45-81-83-47-49-85-84-48-46-82-80-44-36-71-67-23-17-19-25-87(67)111(8,118(127,128)129)98(71)100(80)114(11,121(136,137)138)102(82)104(84)116(13,123(142,143)144)105(85)103(83)115(12,122(139,140)141)101(81)99(73)113(10,89(69)56-60)120(133,134)135/h14-56H,1-13H3
• InChIKey: YZVOGRKBIKCTID-UHFFFAOYSA-N
• XLogP: 35.89
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1988.97
LogP ≤ 5	35.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)c2c(ccc3c2C(C)(C)c2c-3ccc3c2C(C)(C(F)(F)F)c2ccccc2-3)-c2ccc3c(c21)C(C)(C)c1c-3ccc2c1C(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-[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?

The InChIKey is YZVOGRKBIKCTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C123H82F21NO/c1-107(2)90-74(40-42-76-78-38-34-70-66-22-16-18-24-86(66)110(7,117(124,125)126)96(70)94(78)108(3,4)92(76)90)75-41-43-77-79-39-35-72-68-32-28-59(55-88(68)112(9,119(130,131)132)97(72)95(79)109(5,6)93(77)91(75)107)61-52-62(54-64(53-61)146-63-30-26-58(27-31-63)106-65-21-15-14-20-57(65)50-51-145-106)60-29-33-69-73-37-45-81-83-47-49-85-84-48-46-82-80-44-36-71-67-23-17-19-25-87(67)111(8,118(127,128)129)98(71)100(80)114(11,121(136,137)138)102(82)104(84)116(13,123(142,143)144)105(85)103(83)115(12,122(139,140)141)101(81)99(73)113(10,89(69)56-60)120(133,134)135/h14-56H,1-13H3.

What are the key properties of 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?

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 has a molecular weight of 1988.97 g/mol, XLogP of 35.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59512910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).