[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium

C209H237F15N8O12Zr3 — CID 157236066

IUPAC[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium
SMILESC[C@H](C[C@H](C)[OH+]c1ccc(F)cc1-c1cc(F)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O)[OH+]c1ccc(F)cc1-c1cc(F)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O.Cc1ccc([OH+][C@H](C)C[C@H](C)[OH+]c2ccc(C)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3cnc4ccccc43)c2O)c(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3cnc4ccccc43)c2O)c1.Cc1ccc2c(c1)c1cc(C(F)(F)F)ccc1n2-c1cc(C(C)(C)CC(C)(C)C)cc(-c2cc(F)ccc2[OH+][C@H](C)C[C@H](C)[OH+]c2ccc(F)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c2O)c1O.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr]
InChIInChI=1S/C73H71F11N2O4.C69H70F4N2O4.C61H72N4O4.6CH3.3Zr/c1-39-14-20-57-49(26-39)50-28-42(71(76,77)78)15-21-58(50)85(57)61-33-45(69(10,11)37-67(4,5)6)31-55(65(61)87)53-35-47(74)18-24-63(53)89-40(2)27-41(3)90-64-25-19-48(75)36-54(64)56-32-46(70(12,13)38-68(7,8)9)34-62(66(56)88)86-59-22-16-43(72(79,80)81)29-51(59)52-30-44(73(82,83)84)17-23-60(52)86;1-38(78-62-25-19-44(70)32-52(62)54-34-46(72)36-60(64(54)76)74-56-21-15-40(66(3,4)5)28-48(56)49-29-41(67(6,7)8)16-22-57(49)74)27-39(2)79-63-26-20-45(71)33-53(63)55-35-47(73)37-61(65(55)77)75-58-23-17-42(68(9,10)11)30-50(58)51-31-43(69(12,13)14)18-24-59(51)75;1-38-23-25-54(44(27-38)46-30-42(60(11,12)34-58(5,6)7)32-52(56(46)66)64-36-62-48-19-15-17-21-50(48)64)68-40(3)29-41(4)69-55-26-24-39(2)28-45(55)47-31-43(61(13,14)35-59(8,9)10)33-53(57(47)67)65-37-63-49-20-16-18-22-51(49)65;;;;;;;;;/h14-26,28-36,40-41,87-88H,27,37-38H2,1-13H3;15-26,28-39,76-77H,27H2,1-14H3;15-28,30-33,36-37,40-41,66-67H,29,34-35H2,1-14H3;6*1H3;;;/q;;;6*-1;;;/p+6/t40-,41+;38-,39+;40-,41+;;;;;;;;;/m1.........../s1
InChIKeyOASYXPIFMQTSTO-OHJRHPARSA-T
MW3611.88 g/mol
LogP58.97
Rot. Bonds38

About [2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium

[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium (PubChem CID 157236066) has the molecular formula C209H237F15N8O12Zr3 and a molecular weight of 3611.88 g/mol. Its IUPAC name is [2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium.

Molecular Properties

Compound Name[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium
PubChem CID157236066
Molecular FormulaC209H237F15N8O12Zr3
Molecular Weight3611.88 g/mol
Exact Mass3605.51
IUPAC Name[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium
SMILESC[C@H](C[C@H](C)[OH+]c1ccc(F)cc1-c1cc(F)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O)[OH+]c1ccc(F)cc1-c1cc(F)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O.Cc1ccc([OH+][C@H](C)C[C@H](C)[OH+]c2ccc(C)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3cnc4ccccc43)c2O)c(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3cnc4ccccc43)c2O)c1.Cc1ccc2c(c1)c1cc(C(F)(F)F)ccc1n2-c1cc(C(C)(C)CC(C)(C)C)cc(-c2cc(F)ccc2[OH+][C@H](C)C[C@H](C)[OH+]c2ccc(F)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c2O)c1O.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr]
InChIInChI=1S/C73H71F11N2O4.C69H70F4N2O4.C61H72N4O4.6CH3.3Zr/c1-39-14-20-57-49(26-39)50-28-42(71(76,77)78)15-21-58(50)85(57)61-33-45(69(10,11)37-67(4,5)6)31-55(65(61)87)53-35-47(74)18-24-63(53)89-40(2)27-41(3)90-64-25-19-48(75)36-54(64)56-32-46(70(12,13)38-68(7,8)9)34-62(66(56)88)86-59-22-16-43(72(79,80)81)29-51(59)52-30-44(73(82,83)84)17-23-60(52)86;1-38(78-62-25-19-44(70)32-52(62)54-34-46(72)36-60(64(54)76)74-56-21-15-40(66(3,4)5)28-48(56)49-29-41(67(6,7)8)16-22-57(49)74)27-39(2)79-63-26-20-45(71)33-53(63)55-35-47(73)37-61(65(55)77)75-58-23-17-42(68(9,10)11)30-50(58)51-31-43(69(12,13)14)18-24-59(51)75;1-38-23-25-54(44(27-38)46-30-42(60(11,12)34-58(5,6)7)32-52(56(46)66)64-36-62-48-19-15-17-21-50(48)64)68-40(3)29-41(4)69-55-26-24-39(2)28-45(55)47-31-43(61(13,14)35-59(8,9)10)33-53(57(47)67)65-37-63-49-20-16-18-22-51(49)65;;;;;;;;;/h14-26,28-36,40-41,87-88H,27,37-38H2,1-13H3;15-26,28-39,76-77H,27H2,1-14H3;15-28,30-33,36-37,40-41,66-67H,29,34-35H2,1-14H3;6*1H3;;;/q;;;6*-1;;;/p+6/t40-,41+;38-,39+;40-,41+;;;;;;;;;/m1.........../s1
InChIKeyOASYXPIFMQTSTO-OHJRHPARSA-T
XLogP58.97
TPSA253.54 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003611.88
LogP ≤ 558.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze [2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium?
The IUPAC name of [2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium (CID 157236066) is [2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium.
What is the SMILES notation for [2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium?
The canonical SMILES for [2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium is C[C@H](C[C@H](C)[OH+]c1ccc(F)cc1-c1cc(F)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O)[OH+]c1ccc(F)cc1-c1cc(F)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O.Cc1ccc([OH+][C@H](C)C[C@H](C)[OH+]c2ccc(C)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3cnc4ccccc43)c2O)c(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3cnc4ccccc43)c2O)c1.Cc1ccc2c(c1)c1cc(C(F)(F)F)ccc1n2-c1cc(C(C)(C)CC(C)(C)C)cc(-c2cc(F)ccc2[OH+][C@H](C)C[C@H](C)[OH+]c2ccc(F)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c2O)c1O.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr].
What is the InChIKey of [2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium?
The InChIKey is OASYXPIFMQTSTO-OHJRHPARSA-T. The full InChI is InChI=1S/C73H71F11N2O4.C69H70F4N2O4.C61H72N4O4.6CH3.3Zr/c1-39-14-20-57-49(26-39)50-28-42(71(76,77)78)15-21-58(50)85(57)61-33-45(69(10,11)37-67(4,5)6)31-55(65(61)87)53-35-47(74)18-24-63(53)89-40(2)27-41(3)90-64-25-19-48(75)36-54(64)56-32-46(70(12,13)38-68(7,8)9)34-62(66(56)88)86-59-22-16-43(72(79,80)81)29-51(59)52-30-44(73(82,83)84)17-23-60(52)86;1-38(78-62-25-19-44(70)32-52(62)54-34-46(72)36-60(64(54)76)74-56-21-15-40(66(3,4)5)28-48(56)49-29-41(67(6,7)8)16-22-57(49)74)27-39(2)79-63-26-20-45(71)33-53(63)55-35-47(73)37-61(65(55)77)75-58-23-17-42(68(9,10)11)30-50(58)51-31-43(69(12,13)14)18-24-59(51)75;1-38-23-25-54(44(27-38)46-30-42(60(11,12)34-58(5,6)7)32-52(56(46)66)64-36-62-48-19-15-17-21-50(48)64)68-40(3)29-41(4)69-55-26-24-39(2)28-45(55)47-31-43(61(13,14)35-59(8,9)10)33-53(57(47)67)65-37-63-49-20-16-18-22-51(49)65;;;;;;;;;/h14-26,28-36,40-41,87-88H,27,37-38H2,1-13H3;15-26,28-39,76-77H,27H2,1-14H3;15-28,30-33,36-37,40-41,66-67H,29,34-35H2,1-14H3;6*1H3;;;/q;;;6*-1;;;/p+6/t40-,41+;38-,39+;40-,41+;;;;;;;;;/m1.........../s1.
What are the key properties of [2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium?
[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium has a molecular weight of 3611.88 g/mol, XLogP of 58.97, 38 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]-[(2S,4R)-4-[2-[3-(benzimidazol-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium is sourced from PubChem (CID 157236066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).