[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(3-tert-butyl-2-methylindol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-(2-methyl-3-phenylindol-1-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;methane;zirconium

C294H345F11N6O16Zr4 — CID 159398372

IUPAC[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(3-tert-butyl-2-methylindol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-(2-methyl-3-phenylindol-1-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;methane;zirconium
SMILESC.C.C.C.C.CC[C@H](C[C@H](CC)[OH+]c1ccc(C)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c(C)c(C(C)(C)C)c3ccccc32)c1O)[OH+]c1ccc(C)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c(C)c(-c3ccccc3)c3ccccc32)c1O.C[C@H](C[C@H](C)[OH+]c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(-c2cc3ccccc3c3ccccc23)c1O)[OH+]c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(-c2cc3ccccc3c3ccccc23)c1O.Cc1cc(-c2cc(F)ccc2[OH+][C@H](C)CC[C@H](C)[OH+]c2ccc(F)cc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.Cc1ccc([OH+][C@H](C)C[C@H](C)[OH+]c2ccc(C)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c2O)c(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C)cc4c4cc(C(F)(F)F)ccc43)c2O)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr].[Zr]
InChIInChI=1S/C77H94N2O4.C75H77F9N2O4.C73H76O4.C56H46F2N2O4.5CH4.8CH3.4Zr/c1-20-55(82-67-37-35-48(3)39-59(67)61-41-53(76(16,17)46-73(7,8)9)43-65(71(61)80)78-50(5)69(52-29-23-22-24-30-52)57-31-25-27-33-63(57)78)45-56(21-2)83-68-38-36-49(4)40-60(68)62-42-54(77(18,19)47-74(10,11)12)44-66(72(62)81)79-51(6)70(75(13,14)15)58-32-26-28-34-64(58)79;1-41-16-22-59-51(28-41)52-32-46(73(76,77)78)19-23-60(52)85(59)63-37-49(71(12,13)39-69(6,7)8)35-57(67(63)87)55-29-42(2)17-26-65(55)89-44(4)31-45(5)90-66-27-18-43(3)30-56(66)58-36-50(72(14,15)40-70(9,10)11)38-64(68(58)88)86-61-24-20-47(74(79,80)81)33-53(61)54-34-48(75(82,83)84)21-25-62(54)86;1-46(76-66-35-23-21-33-58(66)62-40-50(72(9,10)44-70(3,4)5)42-64(68(62)74)60-38-48-25-13-15-27-52(48)54-29-17-19-31-56(54)60)37-47(2)77-67-36-24-22-34-59(67)63-41-51(73(11,12)45-71(6,7)8)43-65(69(63)75)61-39-49-26-14-16-28-53(49)55-30-18-20-32-57(55)61;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;;;;;;;;;;;;;;;;;/h22-44,55-56,80-81H,20-21,45-47H2,1-19H3;16-30,32-38,44-45,87-88H,31,39-40H2,1-15H3;13-36,38-43,46-47,74-75H,37,44-45H2,1-12H3;5-20,23-32,35-36,61-62H,21-22H2,1-4H3;5*1H4;8*1H3;;;;/q;;;;;;;;;8*-1;;;;/p+8/t55-,56+;44-,45+;46-,47+;35-,36+;;;;;;;;;;;;;;;;;/m11.................../s1
InChIKeyUUISQDLYJBBYLZ-VQBXNNMCSA-V
MW4792.89 g/mol
LogP84.65
Rot. Bonds56

About [2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(3-tert-butyl-2-methylindol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-(2-methyl-3-phenylindol-1-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;methane;zirconium

[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(3-tert-butyl-2-methylindol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-(2-methyl-3-phenylindol-1-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;methane;zirconium (PubChem CID 159398372) has the molecular formula C294H345F11N6O16Zr4 and a molecular weight of 4792.89 g/mol. Its IUPAC name is [2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(3-tert-butyl-2-methylindol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-(2-methyl-3-phenylindol-1-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;methane;zirconium.

Molecular Properties

Compound Name[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(3-tert-butyl-2-methylindol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-(2-methyl-3-phenylindol-1-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;methane;zirconium
PubChem CID159398372
Molecular FormulaC294H345F11N6O16Zr4
Molecular Weight4792.89 g/mol
Exact Mass4784.24
IUPAC Name[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(3-tert-butyl-2-methylindol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-(2-methyl-3-phenylindol-1-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;methane;zirconium
SMILESC.C.C.C.C.CC[C@H](C[C@H](CC)[OH+]c1ccc(C)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c(C)c(C(C)(C)C)c3ccccc32)c1O)[OH+]c1ccc(C)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c(C)c(-c3ccccc3)c3ccccc32)c1O.C[C@H](C[C@H](C)[OH+]c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(-c2cc3ccccc3c3ccccc23)c1O)[OH+]c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(-c2cc3ccccc3c3ccccc23)c1O.Cc1cc(-c2cc(F)ccc2[OH+][C@H](C)CC[C@H](C)[OH+]c2ccc(F)cc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.Cc1ccc([OH+][C@H](C)C[C@H](C)[OH+]c2ccc(C)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c2O)c(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C)cc4c4cc(C(F)(F)F)ccc43)c2O)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr].[Zr]
InChIInChI=1S/C77H94N2O4.C75H77F9N2O4.C73H76O4.C56H46F2N2O4.5CH4.8CH3.4Zr/c1-20-55(82-67-37-35-48(3)39-59(67)61-41-53(76(16,17)46-73(7,8)9)43-65(71(61)80)78-50(5)69(52-29-23-22-24-30-52)57-31-25-27-33-63(57)78)45-56(21-2)83-68-38-36-49(4)40-60(68)62-42-54(77(18,19)47-74(10,11)12)44-66(72(62)81)79-51(6)70(75(13,14)15)58-32-26-28-34-64(58)79;1-41-16-22-59-51(28-41)52-32-46(73(76,77)78)19-23-60(52)85(59)63-37-49(71(12,13)39-69(6,7)8)35-57(67(63)87)55-29-42(2)17-26-65(55)89-44(4)31-45(5)90-66-27-18-43(3)30-56(66)58-36-50(72(14,15)40-70(9,10)11)38-64(68(58)88)86-61-24-20-47(74(79,80)81)33-53(61)54-34-48(75(82,83)84)21-25-62(54)86;1-46(76-66-35-23-21-33-58(66)62-40-50(72(9,10)44-70(3,4)5)42-64(68(62)74)60-38-48-25-13-15-27-52(48)54-29-17-19-31-56(54)60)37-47(2)77-67-36-24-22-34-59(67)63-41-51(73(11,12)45-71(6,7)8)43-65(69(63)75)61-39-49-26-14-16-28-53(49)55-30-18-20-32-57(55)61;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;;;;;;;;;;;;;;;;;/h22-44,55-56,80-81H,20-21,45-47H2,1-19H3;16-30,32-38,44-45,87-88H,31,39-40H2,1-15H3;13-36,38-43,46-47,74-75H,37,44-45H2,1-12H3;5-20,23-32,35-36,61-62H,21-22H2,1-4H3;5*1H4;8*1H3;;;;/q;;;;;;;;;8*-1;;;;/p+8/t55-,56+;44-,45+;46-,47+;35-,36+;;;;;;;;;;;;;;;;;/m11.................../s1
InChIKeyUUISQDLYJBBYLZ-VQBXNNMCSA-V
XLogP84.65
TPSA293.82 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds56
Heavy Atoms331
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004792.89
LogP ≤ 584.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze [2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(3-tert-butyl-2-methylindol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-(2-methyl-3-phenylindol-1-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;methane;zirconium with MolForge

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Related Compounds

2-Carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol
CID 20749780
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 58516562
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87148326
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol
CID 89607429
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 89607444
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]pentan-2-yloxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 89611398
4-Tert-butyl-2-[2-[3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol
CID 89611400
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenoxy]propoxy]-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 89611402
2-(3,6-Diphenylcarbazol-9-yl)-6-[6-[3-[2-[3-(3,6-diphenylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3,4-difluorophenoxy]propoxy]-2,3-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 89611409
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 89611418
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]cyclopentyl]oxy-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 89611419
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]ethoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 89656548

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(3-tert-butyl-2-methylindol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-(2-methyl-3-phenylindol-1-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;methane;zirconium?
The IUPAC name of [2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(3-tert-butyl-2-methylindol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-(2-methyl-3-phenylindol-1-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;methane;zirconium (CID 159398372) is [2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(3-tert-butyl-2-methylindol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-(2-methyl-3-phenylindol-1-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;methane;zirconium.
What is the SMILES notation for [2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(3-tert-butyl-2-methylindol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-(2-methyl-3-phenylindol-1-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;methane;zirconium?
The canonical SMILES for [2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(3-tert-butyl-2-methylindol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-(2-methyl-3-phenylindol-1-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;methane;zirconium is C.C.C.C.C.CC[C@H](C[C@H](CC)[OH+]c1ccc(C)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c(C)c(C(C)(C)C)c3ccccc32)c1O)[OH+]c1ccc(C)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c(C)c(-c3ccccc3)c3ccccc32)c1O.C[C@H](C[C@H](C)[OH+]c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(-c2cc3ccccc3c3ccccc23)c1O)[OH+]c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(-c2cc3ccccc3c3ccccc23)c1O.Cc1cc(-c2cc(F)ccc2[OH+][C@H](C)CC[C@H](C)[OH+]c2ccc(F)cc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.Cc1ccc([OH+][C@H](C)C[C@H](C)[OH+]c2ccc(C)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c2O)c(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C)cc4c4cc(C(F)(F)F)ccc43)c2O)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr].[Zr].
What is the InChIKey of [2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(3-tert-butyl-2-methylindol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-(2-methyl-3-phenylindol-1-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;methane;zirconium?
The InChIKey is UUISQDLYJBBYLZ-VQBXNNMCSA-V. The full InChI is InChI=1S/C77H94N2O4.C75H77F9N2O4.C73H76O4.C56H46F2N2O4.5CH4.8CH3.4Zr/c1-20-55(82-67-37-35-48(3)39-59(67)61-41-53(76(16,17)46-73(7,8)9)43-65(71(61)80)78-50(5)69(52-29-23-22-24-30-52)57-31-25-27-33-63(57)78)45-56(21-2)83-68-38-36-49(4)40-60(68)62-42-54(77(18,19)47-74(10,11)12)44-66(72(62)81)79-51(6)70(75(13,14)15)58-32-26-28-34-64(58)79;1-41-16-22-59-51(28-41)52-32-46(73(76,77)78)19-23-60(52)85(59)63-37-49(71(12,13)39-69(6,7)8)35-57(67(63)87)55-29-42(2)17-26-65(55)89-44(4)31-45(5)90-66-27-18-43(3)30-56(66)58-36-50(72(14,15)40-70(9,10)11)38-64(68(58)88)86-61-24-20-47(74(79,80)81)33-53(61)54-34-48(75(82,83)84)21-25-62(54)86;1-46(76-66-35-23-21-33-58(66)62-40-50(72(9,10)44-70(3,4)5)42-64(68(62)74)60-38-48-25-13-15-27-52(48)54-29-17-19-31-56(54)60)37-47(2)77-67-36-24-22-34-59(67)63-41-51(73(11,12)45-71(6,7)8)43-65(69(63)75)61-39-49-26-14-16-28-53(49)55-30-18-20-32-57(55)61;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;;;;;;;;;;;;;;;;;/h22-44,55-56,80-81H,20-21,45-47H2,1-19H3;16-30,32-38,44-45,87-88H,31,39-40H2,1-15H3;13-36,38-43,46-47,74-75H,37,44-45H2,1-12H3;5-20,23-32,35-36,61-62H,21-22H2,1-4H3;5*1H4;8*1H3;;;;/q;;;;;;;;;8*-1;;;;/p+8/t55-,56+;44-,45+;46-,47+;35-,36+;;;;;;;;;;;;;;;;;/m11.................../s1.
What are the key properties of [2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(3-tert-butyl-2-methylindol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-(2-methyl-3-phenylindol-1-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;methane;zirconium?
[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(3-tert-butyl-2-methylindol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-(2-methyl-3-phenylindol-1-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;methane;zirconium has a molecular weight of 4792.89 g/mol, XLogP of 84.65, 56 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(3-tert-butyl-2-methylindol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-(2-methyl-3-phenylindol-1-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenyl]oxoniohexan-2-yl]oxidanium;[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-phenanthren-9-yl-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;methane;zirconium is sourced from PubChem (CID 159398372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).