CID 89018954

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(C2=CC=CC=C2C3=C1C4=C(C=C3)C5=C(C4(C)C(F)(F)F)C6=C(C=C5)C7=C(C6(C)C(F)(F)F)C8=C(C=C7)C9=C(C8(C)C(F)(F)F)C1=C(C=C9)C2=C(C1(C)C(F)(F)F)C=C(C=C2)C1=CC(=CC(=C1)OC1=CC=C(C=C1)C1=NC=CC2=CC=CC=C21)C1=CC2=C(C=C1)C1=C(C2(C)C(F)(F)F)C2=C(C=C1)C1=C(C2(C)C(F)(F)F)C2=C(C=C1)C1=C(C2(C)C(F)(F)F)C2=C(C=C1)C1=C(C2(C)C(F)(F)F)C2=C(C=C1)C1=CC=CC=C1C2(C)C(F)(F)F)C(F)(F)F

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

MW2150.80 g/mol

LogP39.30

Rot. Bonds5

About CID 89018954

CID 89018954 (PubChem CID 89018954) has the molecular formula C123H73F30NO and a molecular weight of 2150.80 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 Name	CID 89018954
PubChem CID	89018954
Molecular Formula	C123H73F30NO
Molecular Weight	2150.80 g/mol
Exact Mass	2150.52
IUPAC Name	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
SMILES	CC1(C2=CC=CC=C2C3=C1C4=C(C=C3)C5=C(C4(C)C(F)(F)F)C6=C(C=C5)C7=C(C6(C)C(F)(F)F)C8=C(C=C7)C9=C(C8(C)C(F)(F)F)C1=C(C=C9)C2=C(C1(C)C(F)(F)F)C=C(C=C2)C1=CC(=CC(=C1)OC1=CC=C(C=C1)C1=NC=CC2=CC=CC=C21)C1=CC2=C(C=C1)C1=C(C2(C)C(F)(F)F)C2=C(C=C1)C1=C(C2(C)C(F)(F)F)C2=C(C=C1)C1=C(C2(C)C(F)(F)F)C2=C(C=C1)C1=C(C2(C)C(F)(F)F)C2=C(C=C1)C1=CC=CC=C1C2(C)C(F)(F)F)C(F)(F)F
InChI	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
InChIKey	VRTQVOYGRSUGJS-UHFFFAOYSA-N
XLogP	39.30
TPSA	22.10 Å²
H-Bond Donors
H-Bond Acceptors	32
Rotatable Bonds	5
Heavy Atoms	155
Complexity	4970

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2150.80
LogP ≤ 5	39.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 89018954?

The IUPAC name of CID 89018954 (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 CID 89018954?

The canonical SMILES for CID 89018954 is CC1(C2=CC=CC=C2C3=C1C4=C(C=C3)C5=C(C4(C)C(F)(F)F)C6=C(C=C5)C7=C(C6(C)C(F)(F)F)C8=C(C=C7)C9=C(C8(C)C(F)(F)F)C1=C(C=C9)C2=C(C1(C)C(F)(F)F)C=C(C=C2)C1=CC(=CC(=C1)OC1=CC=C(C=C1)C1=NC=CC2=CC=CC=C21)C1=CC2=C(C=C1)C1=C(C2(C)C(F)(F)F)C2=C(C=C1)C1=C(C2(C)C(F)(F)F)C2=C(C=C1)C1=C(C2(C)C(F)(F)F)C2=C(C=C1)C1=C(C2(C)C(F)(F)F)C2=C(C=C1)C1=CC=CC=C1C2(C)C(F)(F)F)C(F)(F)F.

What is the InChIKey of CID 89018954?

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 CID 89018954?

CID 89018954 has a molecular weight of 2150.80 g/mol, XLogP of 39.30, 5 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 89018954 is sourced from PubChem (CID 89018954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).