[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-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]-[(1R,3S)-3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-methylphenyl]oxoniocyclopentyl]oxidanium;zirconium

C230H272F10N6O12Zr3 — CID 159989444

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-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]-[(1R,3S)-3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-methylphenyl]oxoniocyclopentyl]oxidanium;zirconium
SMILESCC[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.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.Cc1ccc([OH+][C@H]2CC[C@@H]([OH+]c3ccc(F)cc3-c3cc(C)cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3O)C2)c(-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr]
InChIInChI=1S/C77H94N2O4.C75H77F9N2O4.C72H77FN2O4.6CH3.3Zr/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;1-41-16-28-65(55(30-41)57-31-42(2)33-63(67(57)76)74-59-24-17-44(69(4,5)6)35-51(59)52-36-45(70(7,8)9)18-25-60(52)74)78-49-22-23-50(40-49)79-66-29-21-48(73)39-56(66)58-32-43(3)34-64(68(58)77)75-61-26-19-46(71(10,11)12)37-53(61)54-38-47(72(13,14)15)20-27-62(54)75;;;;;;;;;/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;16-21,24-39,49-50,76-77H,22-23,40H2,1-15H3;6*1H3;;;/q;;;6*-1;;;/p+6/t55-,56+;44-,45+;49-,50+;;;;;;;;;/m110........./s1
InChIKeyYXOUHZDVRCCAFG-VOUHCLADSA-T
MW3776.39 g/mol
LogP65.14
Rot. Bonds39

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-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]-[(1R,3S)-3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-methylphenyl]oxoniocyclopentyl]oxidanium;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-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]-[(1R,3S)-3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-methylphenyl]oxoniocyclopentyl]oxidanium;zirconium (PubChem CID 159989444) has the molecular formula C230H272F10N6O12Zr3 and a molecular weight of 3776.39 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-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]-[(1R,3S)-3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-methylphenyl]oxoniocyclopentyl]oxidanium;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-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]-[(1R,3S)-3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-methylphenyl]oxoniocyclopentyl]oxidanium;zirconium
PubChem CID159989444
Molecular FormulaC230H272F10N6O12Zr3
Molecular Weight3776.39 g/mol
Exact Mass3769.78
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-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]-[(1R,3S)-3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-methylphenyl]oxoniocyclopentyl]oxidanium;zirconium
SMILESCC[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.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.Cc1ccc([OH+][C@H]2CC[C@@H]([OH+]c3ccc(F)cc3-c3cc(C)cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3O)C2)c(-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr]
InChIInChI=1S/C77H94N2O4.C75H77F9N2O4.C72H77FN2O4.6CH3.3Zr/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;1-41-16-28-65(55(30-41)57-31-42(2)33-63(67(57)76)74-59-24-17-44(69(4,5)6)35-51(59)52-36-45(70(7,8)9)18-25-60(52)74)78-49-22-23-50(40-49)79-66-29-21-48(73)39-56(66)58-32-43(3)34-64(68(58)77)75-61-26-19-46(71(10,11)12)37-53(61)54-38-47(72(13,14)15)20-27-62(54)75;;;;;;;;;/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;16-21,24-39,49-50,76-77H,22-23,40H2,1-15H3;6*1H3;;;/q;;;6*-1;;;/p+6/t55-,56+;44-,45+;49-,50+;;;;;;;;;/m110........./s1
InChIKeyYXOUHZDVRCCAFG-VOUHCLADSA-T
XLogP65.14
TPSA227.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds39
Heavy Atoms261
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003776.39
LogP ≤ 565.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]-[(1R,3S)-3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-methylphenyl]oxoniocyclopentyl]oxidanium;zirconium with MolForge

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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-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]-[(1R,3S)-3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-methylphenyl]oxoniocyclopentyl]oxidanium;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-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]-[(1R,3S)-3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-methylphenyl]oxoniocyclopentyl]oxidanium;zirconium (CID 159989444) 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-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]-[(1R,3S)-3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-methylphenyl]oxoniocyclopentyl]oxidanium;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-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]-[(1R,3S)-3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-methylphenyl]oxoniocyclopentyl]oxidanium;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-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]-[(1R,3S)-3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-methylphenyl]oxoniocyclopentyl]oxidanium;zirconium is 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.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.Cc1ccc([OH+][C@H]2CC[C@@H]([OH+]c3ccc(F)cc3-c3cc(C)cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3O)C2)c(-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[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-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]-[(1R,3S)-3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-methylphenyl]oxoniocyclopentyl]oxidanium;zirconium?
The InChIKey is YXOUHZDVRCCAFG-VOUHCLADSA-T. The full InChI is InChI=1S/C77H94N2O4.C75H77F9N2O4.C72H77FN2O4.6CH3.3Zr/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;1-41-16-28-65(55(30-41)57-31-42(2)33-63(67(57)76)74-59-24-17-44(69(4,5)6)35-51(59)52-36-45(70(7,8)9)18-25-60(52)74)78-49-22-23-50(40-49)79-66-29-21-48(73)39-56(66)58-32-43(3)34-64(68(58)77)75-61-26-19-46(71(10,11)12)37-53(61)54-38-47(72(13,14)15)20-27-62(54)75;;;;;;;;;/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;16-21,24-39,49-50,76-77H,22-23,40H2,1-15H3;6*1H3;;;/q;;;6*-1;;;/p+6/t55-,56+;44-,45+;49-,50+;;;;;;;;;/m110........./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-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]-[(1R,3S)-3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-methylphenyl]oxoniocyclopentyl]oxidanium;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-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]-[(1R,3S)-3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-methylphenyl]oxoniocyclopentyl]oxidanium;zirconium has a molecular weight of 3776.39 g/mol, XLogP of 65.14, 39 rotatable bonds, 6 hydrogen bond donors, and 12 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-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]-[(1R,3S)-3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-methylphenyl]oxoniocyclopentyl]oxidanium;zirconium is sourced from PubChem (CID 159989444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).