[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]oxoniocyclohexyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2R,5S)-5-[2-[3-carbazol-9-yl-2-hydroxy-5-(trifluoromethyl)phenyl]-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenyl]-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxonioethyl]-dimethylsilyl]ethyl]oxidanium;zirconium

C295H365F7N6O17SiZr4 — CID 159167991

IUPAC[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]oxoniocyclohexyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2R,5S)-5-[2-[3-carbazol-9-yl-2-hydroxy-5-(trifluoromethyl)phenyl]-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenyl]-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxonioethyl]-dimethylsilyl]ethyl]oxidanium;zirconium
SMILESCC(C)(C)c1cc(-c2cc(F)ccc2[OH+][C@@H]2CCC[C@H]([OH+]c3ccc(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([OH+][C@H](C)[Si](C)(C)[C@@H](C)[OH+]c2ccc(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)[OH+]c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O)[OH+]c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O.Cc1cc(-c2cc(F)ccc2[OH+][C@H](C)CC[C@@H](C)[OH+]c2ccc(F)cc2-c2cc(C(F)(F)F)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr].[Zr]
InChIInChI=1S/C88H114N2O5Si.C78H88F2N2O4.C65H88O4.C56H43F5N2O4.8CH3.4Zr/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;1-32-26-44(54(64)50(27-32)62-46-16-8-4-12-38(46)39-13-5-9-17-47(39)62)42-30-36(57)22-24-52(42)66-33(2)20-21-34(3)67-53-25-23-37(58)31-43(53)45-28-35(56(59,60)61)29-51(55(45)65)63-48-18-10-6-14-40(48)41-15-7-11-19-49(41)63;;;;;;;;;;;;/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;4-19,22-31,33-34,64-65H,20-21H2,1-3H3;8*1H3;;;;/q;;;;8*-1;;;;/p+8/t54-,55-;53-,54+;40-,41+,42?,43?,44?,45?,46?,47?,64?,65?;33-,34-;;;;;;;;;;;;/m0..1............/s1
InChIKeyQORJQUYUXDUDAK-IGTFDQNMSA-V
MW4793.16 g/mol
LogP81.20
Rot. Bonds48

About [2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]oxoniocyclohexyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2R,5S)-5-[2-[3-carbazol-9-yl-2-hydroxy-5-(trifluoromethyl)phenyl]-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenyl]-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxonioethyl]-dimethylsilyl]ethyl]oxidanium;zirconium

[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]oxoniocyclohexyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2R,5S)-5-[2-[3-carbazol-9-yl-2-hydroxy-5-(trifluoromethyl)phenyl]-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenyl]-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxonioethyl]-dimethylsilyl]ethyl]oxidanium;zirconium (PubChem CID 159167991) has the molecular formula C295H365F7N6O17SiZr4 and a molecular weight of 4793.16 g/mol. Its IUPAC name is [2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]oxoniocyclohexyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2R,5S)-5-[2-[3-carbazol-9-yl-2-hydroxy-5-(trifluoromethyl)phenyl]-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenyl]-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxonioethyl]-dimethylsilyl]ethyl]oxidanium;zirconium.

Molecular Properties

Compound Name[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]oxoniocyclohexyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2R,5S)-5-[2-[3-carbazol-9-yl-2-hydroxy-5-(trifluoromethyl)phenyl]-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenyl]-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxonioethyl]-dimethylsilyl]ethyl]oxidanium;zirconium
PubChem CID159167991
Molecular FormulaC295H365F7N6O17SiZr4
Molecular Weight4793.16 g/mol
Exact Mass4784.37
IUPAC Name[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]oxoniocyclohexyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2R,5S)-5-[2-[3-carbazol-9-yl-2-hydroxy-5-(trifluoromethyl)phenyl]-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenyl]-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxonioethyl]-dimethylsilyl]ethyl]oxidanium;zirconium
SMILESCC(C)(C)c1cc(-c2cc(F)ccc2[OH+][C@@H]2CCC[C@H]([OH+]c3ccc(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([OH+][C@H](C)[Si](C)(C)[C@@H](C)[OH+]c2ccc(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)[OH+]c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O)[OH+]c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O.Cc1cc(-c2cc(F)ccc2[OH+][C@H](C)CC[C@@H](C)[OH+]c2ccc(F)cc2-c2cc(C(F)(F)F)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr].[Zr]
InChIInChI=1S/C88H114N2O5Si.C78H88F2N2O4.C65H88O4.C56H43F5N2O4.8CH3.4Zr/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;1-32-26-44(54(64)50(27-32)62-46-16-8-4-12-38(46)39-13-5-9-17-47(39)62)42-30-36(57)22-24-52(42)66-33(2)20-21-34(3)67-53-25-23-37(58)31-43(53)45-28-35(56(59,60)61)29-51(55(45)65)63-48-18-10-6-14-40(48)41-15-7-11-19-49(41)63;;;;;;;;;;;;/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;4-19,22-31,33-34,64-65H,20-21H2,1-3H3;8*1H3;;;;/q;;;;8*-1;;;;/p+8/t54-,55-;53-,54+;40-,41+,42?,43?,44?,45?,46?,47?,64?,65?;33-,34-;;;;;;;;;;;;/m0..1............/s1
InChIKeyQORJQUYUXDUDAK-IGTFDQNMSA-V
XLogP81.20
TPSA303.05 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds48
Heavy Atoms330
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004793.16
LogP ≤ 581.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze [2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]oxoniocyclohexyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2R,5S)-5-[2-[3-carbazol-9-yl-2-hydroxy-5-(trifluoromethyl)phenyl]-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenyl]-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxonioethyl]-dimethylsilyl]ethyl]oxidanium;zirconium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]oxoniocyclohexyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2R,5S)-5-[2-[3-carbazol-9-yl-2-hydroxy-5-(trifluoromethyl)phenyl]-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenyl]-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxonioethyl]-dimethylsilyl]ethyl]oxidanium;zirconium?
The IUPAC name of [2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]oxoniocyclohexyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2R,5S)-5-[2-[3-carbazol-9-yl-2-hydroxy-5-(trifluoromethyl)phenyl]-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenyl]-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxonioethyl]-dimethylsilyl]ethyl]oxidanium;zirconium (CID 159167991) is [2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]oxoniocyclohexyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2R,5S)-5-[2-[3-carbazol-9-yl-2-hydroxy-5-(trifluoromethyl)phenyl]-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenyl]-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxonioethyl]-dimethylsilyl]ethyl]oxidanium;zirconium.
What is the SMILES notation for [2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]oxoniocyclohexyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2R,5S)-5-[2-[3-carbazol-9-yl-2-hydroxy-5-(trifluoromethyl)phenyl]-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenyl]-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxonioethyl]-dimethylsilyl]ethyl]oxidanium;zirconium?
The canonical SMILES for [2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]oxoniocyclohexyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2R,5S)-5-[2-[3-carbazol-9-yl-2-hydroxy-5-(trifluoromethyl)phenyl]-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenyl]-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxonioethyl]-dimethylsilyl]ethyl]oxidanium;zirconium is CC(C)(C)c1cc(-c2cc(F)ccc2[OH+][C@@H]2CCC[C@H]([OH+]c3ccc(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([OH+][C@H](C)[Si](C)(C)[C@@H](C)[OH+]c2ccc(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)[OH+]c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O)[OH+]c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O.Cc1cc(-c2cc(F)ccc2[OH+][C@H](C)CC[C@@H](C)[OH+]c2ccc(F)cc2-c2cc(C(F)(F)F)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr].[Zr].
What is the InChIKey of [2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]oxoniocyclohexyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2R,5S)-5-[2-[3-carbazol-9-yl-2-hydroxy-5-(trifluoromethyl)phenyl]-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenyl]-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxonioethyl]-dimethylsilyl]ethyl]oxidanium;zirconium?
The InChIKey is QORJQUYUXDUDAK-IGTFDQNMSA-V. The full InChI is InChI=1S/C88H114N2O5Si.C78H88F2N2O4.C65H88O4.C56H43F5N2O4.8CH3.4Zr/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;1-32-26-44(54(64)50(27-32)62-46-16-8-4-12-38(46)39-13-5-9-17-47(39)62)42-30-36(57)22-24-52(42)66-33(2)20-21-34(3)67-53-25-23-37(58)31-43(53)45-28-35(56(59,60)61)29-51(55(45)65)63-48-18-10-6-14-40(48)41-15-7-11-19-49(41)63;;;;;;;;;;;;/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;4-19,22-31,33-34,64-65H,20-21H2,1-3H3;8*1H3;;;;/q;;;;8*-1;;;;/p+8/t54-,55-;53-,54+;40-,41+,42?,43?,44?,45?,46?,47?,64?,65?;33-,34-;;;;;;;;;;;;/m0..1............/s1.
What are the key properties of [2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]oxoniocyclohexyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2R,5S)-5-[2-[3-carbazol-9-yl-2-hydroxy-5-(trifluoromethyl)phenyl]-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenyl]-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxonioethyl]-dimethylsilyl]ethyl]oxidanium;zirconium?
[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]oxoniocyclohexyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2R,5S)-5-[2-[3-carbazol-9-yl-2-hydroxy-5-(trifluoromethyl)phenyl]-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenyl]-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxonioethyl]-dimethylsilyl]ethyl]oxidanium;zirconium has a molecular weight of 4793.16 g/mol, XLogP of 81.20, 48 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenyl]oxoniocyclohexyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2R,5S)-5-[2-[3-carbazol-9-yl-2-hydroxy-5-(trifluoromethyl)phenyl]-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenyl]-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxonioethyl]-dimethylsilyl]ethyl]oxidanium;zirconium is sourced from PubChem (CID 159167991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).