2-(1-adamantyl)-6-[2-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[2-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenoxy]cyclohexyl]oxy-5-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol;carbanide;2-carbazol-9-yl-6-[2-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]hexan-2-yl]oxy-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenoxy]ethyl]-dimethylsilyl]ethoxy]-5-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;tetrakis(zirconium(2+))

C295H360F4N6O17SiZr4 — CID 158852154

IUPAC2-(1-adamantyl)-6-[2-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[2-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenoxy]cyclohexyl]oxy-5-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol;carbanide;2-carbazol-9-yl-6-[2-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]hexan-2-yl]oxy-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenoxy]ethyl]-dimethylsilyl]ethoxy]-5-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;tetrakis(zirconium(2+))
SMILESCC(C)(C)c1cc(-c2cc(F)ccc2O[C@@H]2CCC[C@H](Oc3ccc(F)cc3-c3cc(C(C)(C)C)cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3O)C2)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.COc1ccc(O[C@H](C)[Si](C)(C)[C@@H](C)Oc2ccc(C)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1.C[C@H](C[C@H](C)Oc1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O)Oc1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O.Cc1cc(-c2cc(F)ccc2O[C@H](C)CC[C@H](C)Oc2ccc(F)cc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr+2].[Zr+2].[Zr+2].[Zr+2]
InChIInChI=1S/C88H114N2O5Si.C78H88F2N2O4.C65H88O4.C56H46F2N2O4.8CH3.4Zr/c1-53-29-39-77(67(41-53)69-46-60(87(22,23)51-81(4,5)6)48-75(79(69)91)89-71-35-30-56(83(10,11)12)42-63(71)64-43-57(84(13,14)15)31-36-72(64)89)94-54(2)96(27,28)55(3)95-78-40-34-62(93-26)50-68(78)70-47-61(88(24,25)52-82(7,8)9)49-76(80(70)92)90-73-37-32-58(85(16,17)18)44-65(73)66-45-59(86(19,20)21)33-38-74(66)90;1-73(2,3)45-22-28-63-55(34-45)56-35-46(74(4,5)6)23-29-64(56)81(63)67-40-49(77(13,14)15)38-61(71(67)83)59-42-51(79)26-32-69(59)85-53-20-19-21-54(44-53)86-70-33-27-52(80)43-60(70)62-39-50(78(16,17)18)41-68(72(62)84)82-65-30-24-47(75(7,8)9)36-57(65)58-37-48(76(10,11)12)25-31-66(58)82;1-40(68-56-19-15-13-17-50(56)52-28-48(62(9,10)38-60(3,4)5)30-54(58(52)66)64-32-42-22-43(33-64)24-44(23-42)34-64)21-41(2)69-57-20-16-14-18-51(57)53-29-49(63(11,12)39-61(6,7)8)31-55(59(53)67)65-35-45-25-46(36-65)27-47(26-45)37-65;1-33-27-45(55(61)51(29-33)59-47-17-9-5-13-39(47)40-14-6-10-18-48(40)59)43-31-37(57)23-25-53(43)63-35(3)21-22-36(4)64-54-26-24-38(58)32-44(54)46-28-34(2)30-52(56(46)62)60-49-19-11-7-15-41(49)42-16-8-12-20-50(42)60;;;;;;;;;;;;/h29-50,54-55,91-92H,51-52H2,1-28H3;22-43,53-54,83-84H,19-21,44H2,1-18H3;13-20,28-31,40-47,66-67H,21-27,32-39H2,1-12H3;5-20,23-32,35-36,61-62H,21-22H2,1-4H3;8*1H3;;;;/q;;;;8*-1;4*+2/t54-,55-;53-,54+;40-,41+,42?,43?,44?,45?,46?,47?,64?,65?;35-,36+;;;;;;;;;;;;/m0.............../s1
InChIKeyWZZYWHJZLVTRGK-HRRZHETASA-N
MW4731.12 g/mol
LogP81.59
Rot. Bonds48

About 2-(1-adamantyl)-6-[2-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[2-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenoxy]cyclohexyl]oxy-5-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol;carbanide;2-carbazol-9-yl-6-[2-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]hexan-2-yl]oxy-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenoxy]ethyl]-dimethylsilyl]ethoxy]-5-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;tetrakis(zirconium(2+))

2-(1-adamantyl)-6-[2-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[2-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenoxy]cyclohexyl]oxy-5-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol;carbanide;2-carbazol-9-yl-6-[2-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]hexan-2-yl]oxy-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenoxy]ethyl]-dimethylsilyl]ethoxy]-5-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;tetrakis(zirconium(2+)) (PubChem CID 158852154) has the molecular formula C295H360F4N6O17SiZr4 and a molecular weight of 4731.12 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-[2-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[2-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenoxy]cyclohexyl]oxy-5-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol;carbanide;2-carbazol-9-yl-6-[2-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]hexan-2-yl]oxy-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenoxy]ethyl]-dimethylsilyl]ethoxy]-5-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;tetrakis(zirconium(2+)).

Molecular Properties

Compound Name2-(1-adamantyl)-6-[2-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[2-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenoxy]cyclohexyl]oxy-5-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol;carbanide;2-carbazol-9-yl-6-[2-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]hexan-2-yl]oxy-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenoxy]ethyl]-dimethylsilyl]ethoxy]-5-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;tetrakis(zirconium(2+))
PubChem CID158852154
Molecular FormulaC295H360F4N6O17SiZr4
Molecular Weight4731.12 g/mol
Exact Mass4722.34
IUPAC Name2-(1-adamantyl)-6-[2-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[2-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenoxy]cyclohexyl]oxy-5-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol;carbanide;2-carbazol-9-yl-6-[2-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]hexan-2-yl]oxy-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenoxy]ethyl]-dimethylsilyl]ethoxy]-5-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;tetrakis(zirconium(2+))
SMILESCC(C)(C)c1cc(-c2cc(F)ccc2O[C@@H]2CCC[C@H](Oc3ccc(F)cc3-c3cc(C(C)(C)C)cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3O)C2)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.COc1ccc(O[C@H](C)[Si](C)(C)[C@@H](C)Oc2ccc(C)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1.C[C@H](C[C@H](C)Oc1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O)Oc1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O.Cc1cc(-c2cc(F)ccc2O[C@H](C)CC[C@H](C)Oc2ccc(F)cc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr+2].[Zr+2].[Zr+2].[Zr+2]
InChIInChI=1S/C88H114N2O5Si.C78H88F2N2O4.C65H88O4.C56H46F2N2O4.8CH3.4Zr/c1-53-29-39-77(67(41-53)69-46-60(87(22,23)51-81(4,5)6)48-75(79(69)91)89-71-35-30-56(83(10,11)12)42-63(71)64-43-57(84(13,14)15)31-36-72(64)89)94-54(2)96(27,28)55(3)95-78-40-34-62(93-26)50-68(78)70-47-61(88(24,25)52-82(7,8)9)49-76(80(70)92)90-73-37-32-58(85(16,17)18)44-65(73)66-45-59(86(19,20)21)33-38-74(66)90;1-73(2,3)45-22-28-63-55(34-45)56-35-46(74(4,5)6)23-29-64(56)81(63)67-40-49(77(13,14)15)38-61(71(67)83)59-42-51(79)26-32-69(59)85-53-20-19-21-54(44-53)86-70-33-27-52(80)43-60(70)62-39-50(78(16,17)18)41-68(72(62)84)82-65-30-24-47(75(7,8)9)36-57(65)58-37-48(76(10,11)12)25-31-66(58)82;1-40(68-56-19-15-13-17-50(56)52-28-48(62(9,10)38-60(3,4)5)30-54(58(52)66)64-32-42-22-43(33-64)24-44(23-42)34-64)21-41(2)69-57-20-16-14-18-51(57)53-29-49(63(11,12)39-61(6,7)8)31-55(59(53)67)65-35-45-25-46(36-65)27-47(26-45)37-65;1-33-27-45(55(61)51(29-33)59-47-17-9-5-13-39(47)40-14-6-10-18-48(40)59)43-31-37(57)23-25-53(43)63-35(3)21-22-36(4)64-54-26-24-38(58)32-44(54)46-28-34(2)30-52(56(46)62)60-49-19-11-7-15-41(49)42-16-8-12-20-50(42)60;;;;;;;;;;;;/h29-50,54-55,91-92H,51-52H2,1-28H3;22-43,53-54,83-84H,19-21,44H2,1-18H3;13-20,28-31,40-47,66-67H,21-27,32-39H2,1-12H3;5-20,23-32,35-36,61-62H,21-22H2,1-4H3;8*1H3;;;;/q;;;;8*-1;4*+2/t54-,55-;53-,54+;40-,41+,42?,43?,44?,45?,46?,47?,64?,65?;35-,36+;;;;;;;;;;;;/m0.............../s1
InChIKeyWZZYWHJZLVTRGK-HRRZHETASA-N
XLogP81.59
TPSA274.49 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds48
Heavy Atoms327
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004731.12
LogP ≤ 581.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Analyze 2-(1-adamantyl)-6-[2-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[2-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenoxy]cyclohexyl]oxy-5-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol;carbanide;2-carbazol-9-yl-6-[2-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]hexan-2-yl]oxy-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenoxy]ethyl]-dimethylsilyl]ethoxy]-5-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;tetrakis(zirconium(2+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-6-[2-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[2-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenoxy]cyclohexyl]oxy-5-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol;carbanide;2-carbazol-9-yl-6-[2-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]hexan-2-yl]oxy-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenoxy]ethyl]-dimethylsilyl]ethoxy]-5-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;tetrakis(zirconium(2+))?
The IUPAC name of 2-(1-adamantyl)-6-[2-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[2-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenoxy]cyclohexyl]oxy-5-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol;carbanide;2-carbazol-9-yl-6-[2-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]hexan-2-yl]oxy-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenoxy]ethyl]-dimethylsilyl]ethoxy]-5-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;tetrakis(zirconium(2+)) (CID 158852154) is 2-(1-adamantyl)-6-[2-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[2-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenoxy]cyclohexyl]oxy-5-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol;carbanide;2-carbazol-9-yl-6-[2-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]hexan-2-yl]oxy-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenoxy]ethyl]-dimethylsilyl]ethoxy]-5-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;tetrakis(zirconium(2+)).
What is the SMILES notation for 2-(1-adamantyl)-6-[2-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[2-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenoxy]cyclohexyl]oxy-5-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol;carbanide;2-carbazol-9-yl-6-[2-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]hexan-2-yl]oxy-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenoxy]ethyl]-dimethylsilyl]ethoxy]-5-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;tetrakis(zirconium(2+))?
The canonical SMILES for 2-(1-adamantyl)-6-[2-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[2-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenoxy]cyclohexyl]oxy-5-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol;carbanide;2-carbazol-9-yl-6-[2-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]hexan-2-yl]oxy-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenoxy]ethyl]-dimethylsilyl]ethoxy]-5-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;tetrakis(zirconium(2+)) is CC(C)(C)c1cc(-c2cc(F)ccc2O[C@@H]2CCC[C@H](Oc3ccc(F)cc3-c3cc(C(C)(C)C)cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3O)C2)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.COc1ccc(O[C@H](C)[Si](C)(C)[C@@H](C)Oc2ccc(C)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1.C[C@H](C[C@H](C)Oc1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O)Oc1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O.Cc1cc(-c2cc(F)ccc2O[C@H](C)CC[C@H](C)Oc2ccc(F)cc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr+2].[Zr+2].[Zr+2].[Zr+2].
What is the InChIKey of 2-(1-adamantyl)-6-[2-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[2-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenoxy]cyclohexyl]oxy-5-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol;carbanide;2-carbazol-9-yl-6-[2-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]hexan-2-yl]oxy-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenoxy]ethyl]-dimethylsilyl]ethoxy]-5-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;tetrakis(zirconium(2+))?
The InChIKey is WZZYWHJZLVTRGK-HRRZHETASA-N. The full InChI is InChI=1S/C88H114N2O5Si.C78H88F2N2O4.C65H88O4.C56H46F2N2O4.8CH3.4Zr/c1-53-29-39-77(67(41-53)69-46-60(87(22,23)51-81(4,5)6)48-75(79(69)91)89-71-35-30-56(83(10,11)12)42-63(71)64-43-57(84(13,14)15)31-36-72(64)89)94-54(2)96(27,28)55(3)95-78-40-34-62(93-26)50-68(78)70-47-61(88(24,25)52-82(7,8)9)49-76(80(70)92)90-73-37-32-58(85(16,17)18)44-65(73)66-45-59(86(19,20)21)33-38-74(66)90;1-73(2,3)45-22-28-63-55(34-45)56-35-46(74(4,5)6)23-29-64(56)81(63)67-40-49(77(13,14)15)38-61(71(67)83)59-42-51(79)26-32-69(59)85-53-20-19-21-54(44-53)86-70-33-27-52(80)43-60(70)62-39-50(78(16,17)18)41-68(72(62)84)82-65-30-24-47(75(7,8)9)36-57(65)58-37-48(76(10,11)12)25-31-66(58)82;1-40(68-56-19-15-13-17-50(56)52-28-48(62(9,10)38-60(3,4)5)30-54(58(52)66)64-32-42-22-43(33-64)24-44(23-42)34-64)21-41(2)69-57-20-16-14-18-51(57)53-29-49(63(11,12)39-61(6,7)8)31-55(59(53)67)65-35-45-25-46(36-65)27-47(26-45)37-65;1-33-27-45(55(61)51(29-33)59-47-17-9-5-13-39(47)40-14-6-10-18-48(40)59)43-31-37(57)23-25-53(43)63-35(3)21-22-36(4)64-54-26-24-38(58)32-44(54)46-28-34(2)30-52(56(46)62)60-49-19-11-7-15-41(49)42-16-8-12-20-50(42)60;;;;;;;;;;;;/h29-50,54-55,91-92H,51-52H2,1-28H3;22-43,53-54,83-84H,19-21,44H2,1-18H3;13-20,28-31,40-47,66-67H,21-27,32-39H2,1-12H3;5-20,23-32,35-36,61-62H,21-22H2,1-4H3;8*1H3;;;;/q;;;;8*-1;4*+2/t54-,55-;53-,54+;40-,41+,42?,43?,44?,45?,46?,47?,64?,65?;35-,36+;;;;;;;;;;;;/m0.............../s1.
What are the key properties of 2-(1-adamantyl)-6-[2-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[2-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenoxy]cyclohexyl]oxy-5-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol;carbanide;2-carbazol-9-yl-6-[2-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]hexan-2-yl]oxy-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenoxy]ethyl]-dimethylsilyl]ethoxy]-5-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;tetrakis(zirconium(2+))?
2-(1-adamantyl)-6-[2-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[2-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenoxy]cyclohexyl]oxy-5-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol;carbanide;2-carbazol-9-yl-6-[2-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]hexan-2-yl]oxy-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenoxy]ethyl]-dimethylsilyl]ethoxy]-5-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;tetrakis(zirconium(2+)) has a molecular weight of 4731.12 g/mol, XLogP of 81.59, 48 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-6-[2-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[2-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenoxy]cyclohexyl]oxy-5-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol;carbanide;2-carbazol-9-yl-6-[2-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]hexan-2-yl]oxy-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenoxy]ethyl]-dimethylsilyl]ethoxy]-5-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;tetrakis(zirconium(2+)) is sourced from PubChem (CID 158852154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).