[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]-[(1R,3S)-3-[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]oxoniocyclopentyl]oxidanium;zirconium

C235H264F18N4O12Zr3 — CID 161312635

IUPAC[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]-[(1R,3S)-3-[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]oxoniocyclopentyl]oxidanium;zirconium
SMILESCC[C@H](C[C@H](CC)[OH+]c1ccc(C(F)(F)F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1O)[OH+]c1ccc(C)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C)cc3c3cc(C(F)(F)F)ccc32)c1O.Cc1cc(-c2cc(C(C)C)ccc2[OH+][C@@H]2CC[C@H]([OH+]c3ccc(C(C)C)cc3-c3cc(C)cc(-n4c5c(c6ccccc64)CCCC5)c3O)C2)c(O)c(-n2c3c(c4ccccc42)CCCC3)c1.Cc1cccc(C)c1-c1cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-c3cc(C(F)(F)F)ccc3[OH+][C@H](C)C[C@H](C)[OH+]c3ccc(C(F)(F)F)cc3-c3cc(C(C)(C)CC(C)(C)C)cc(-c4cc(-c5c(C)cccc5C)cc(-c5c(C)cccc5C)c4)c3O)c2O)cc(-c2c(C)cccc2C)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr]
InChIInChI=1S/C91H98F6O4.C77H78F12N2O4.C61H64N2O4.6CH3.3Zr/c1-52-25-21-26-53(2)80(52)64-38-62(39-65(42-64)81-54(3)27-22-28-55(81)4)72-46-70(88(17,18)50-86(11,12)13)48-76(84(72)98)74-44-68(90(92,93)94)33-35-78(74)100-60(9)37-61(10)101-79-36-34-69(91(95,96)97)45-75(79)77-49-71(89(19,20)51-87(14,15)16)47-73(85(77)99)63-40-66(82-56(5)29-23-30-57(82)6)43-67(41-63)83-58(7)31-24-32-59(83)8;1-15-50(94-66-27-18-43(4)30-56(66)58-35-48(72(11,12)40-70(5,6)7)37-64(68(58)92)90-60-23-17-42(3)29-52(60)53-31-44(74(78,79)80)19-24-61(53)90)39-51(16-2)95-67-28-22-47(77(87,88)89)34-57(67)59-36-49(73(13,14)41-71(8,9)10)38-65(69(59)93)91-62-25-20-45(75(81,82)83)32-54(62)55-33-46(76(84,85)86)21-26-63(55)91;1-36(2)40-23-27-58(48(33-40)50-29-38(5)31-56(60(50)64)62-52-19-11-7-15-44(52)45-16-8-12-20-53(45)62)66-42-25-26-43(35-42)67-59-28-24-41(37(3)4)34-49(59)51-30-39(6)32-57(61(51)65)63-54-21-13-9-17-46(54)47-18-10-14-22-55(47)63;;;;;;;;;/h21-36,38-49,60-61,98-99H,37,50-51H2,1-20H3;17-38,50-51,92-93H,15-16,39-41H2,1-14H3;7,9,11,13,15,17,19,21,23-24,27-34,36-37,42-43,64-65H,8,10,12,14,16,18,20,22,25-26,35H2,1-6H3;6*1H3;;;/q;;;6*-1;;;/p+6/t60-,61+;50-,51+;42-,43+;;;;;;;;;/m.1........../s1
InChIKeyDBSVKNBCCGWLSB-XQOCALHWSA-T
MW3952.35 g/mol
LogP68.33
Rot. Bonds44

About [2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]-[(1R,3S)-3-[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]oxoniocyclopentyl]oxidanium;zirconium

[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]-[(1R,3S)-3-[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]oxoniocyclopentyl]oxidanium;zirconium (PubChem CID 161312635) has the molecular formula C235H264F18N4O12Zr3 and a molecular weight of 3952.35 g/mol. Its IUPAC name is [2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]-[(1R,3S)-3-[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]oxoniocyclopentyl]oxidanium;zirconium.

Molecular Properties

Compound Name[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]-[(1R,3S)-3-[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]oxoniocyclopentyl]oxidanium;zirconium
PubChem CID161312635
Molecular FormulaC235H264F18N4O12Zr3
Molecular Weight3952.35 g/mol
Exact Mass3945.70
IUPAC Name[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]-[(1R,3S)-3-[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]oxoniocyclopentyl]oxidanium;zirconium
SMILESCC[C@H](C[C@H](CC)[OH+]c1ccc(C(F)(F)F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1O)[OH+]c1ccc(C)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C)cc3c3cc(C(F)(F)F)ccc32)c1O.Cc1cc(-c2cc(C(C)C)ccc2[OH+][C@@H]2CC[C@H]([OH+]c3ccc(C(C)C)cc3-c3cc(C)cc(-n4c5c(c6ccccc64)CCCC5)c3O)C2)c(O)c(-n2c3c(c4ccccc42)CCCC3)c1.Cc1cccc(C)c1-c1cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-c3cc(C(F)(F)F)ccc3[OH+][C@H](C)C[C@H](C)[OH+]c3ccc(C(F)(F)F)cc3-c3cc(C(C)(C)CC(C)(C)C)cc(-c4cc(-c5c(C)cccc5C)cc(-c5c(C)cccc5C)c4)c3O)c2O)cc(-c2c(C)cccc2C)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr]
InChIInChI=1S/C91H98F6O4.C77H78F12N2O4.C61H64N2O4.6CH3.3Zr/c1-52-25-21-26-53(2)80(52)64-38-62(39-65(42-64)81-54(3)27-22-28-55(81)4)72-46-70(88(17,18)50-86(11,12)13)48-76(84(72)98)74-44-68(90(92,93)94)33-35-78(74)100-60(9)37-61(10)101-79-36-34-69(91(95,96)97)45-75(79)77-49-71(89(19,20)51-87(14,15)16)47-73(85(77)99)63-40-66(82-56(5)29-23-30-57(82)6)43-67(41-63)83-58(7)31-24-32-59(83)8;1-15-50(94-66-27-18-43(4)30-56(66)58-35-48(72(11,12)40-70(5,6)7)37-64(68(58)92)90-60-23-17-42(3)29-52(60)53-31-44(74(78,79)80)19-24-61(53)90)39-51(16-2)95-67-28-22-47(77(87,88)89)34-57(67)59-36-49(73(13,14)41-71(8,9)10)38-65(69(59)93)91-62-25-20-45(75(81,82)83)32-54(62)55-33-46(76(84,85)86)21-26-63(55)91;1-36(2)40-23-27-58(48(33-40)50-29-38(5)31-56(60(50)64)62-52-19-11-7-15-44(52)45-16-8-12-20-53(45)62)66-42-25-26-43(35-42)67-59-28-24-41(37(3)4)34-49(59)51-30-39(6)32-57(61(51)65)63-54-21-13-9-17-46(54)47-18-10-14-22-55(47)63;;;;;;;;;/h21-36,38-49,60-61,98-99H,37,50-51H2,1-20H3;17-38,50-51,92-93H,15-16,39-41H2,1-14H3;7,9,11,13,15,17,19,21,23-24,27-34,36-37,42-43,64-65H,8,10,12,14,16,18,20,22,25-26,35H2,1-6H3;6*1H3;;;/q;;;6*-1;;;/p+6/t60-,61+;50-,51+;42-,43+;;;;;;;;;/m.1........../s1
InChIKeyDBSVKNBCCGWLSB-XQOCALHWSA-T
XLogP68.33
TPSA217.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms272
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003952.35
LogP ≤ 568.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze [2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]-[(1R,3S)-3-[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]oxoniocyclopentyl]oxidanium;zirconium with MolForge

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Related Compounds

rel-2a(2),2a(2)a(2)a(2)-[(1R,2R)-1,2-Cyclohexanediylbis(methyleneoxy)]bis[3-(9H-carbazol-9-yl)-5-methyl[1,1a(2)-biphenyl]-2-ol
CID 58219174
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-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-6-(9H-fluoren-9-yl)-4-methylphenol
CID 21026631
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-[6-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxycyclopentyl]oxy-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87148264
2-[3,6-Bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[6-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-2-(3-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-tert-butylphenol
CID 87148292
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-[6-[3-[2-(2,3-Difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-2,3-difluorophenyl]-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87148357
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87148526
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87148569
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluoro-3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87411620
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87411630

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]-[(1R,3S)-3-[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]oxoniocyclopentyl]oxidanium;zirconium?
The IUPAC name of [2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]-[(1R,3S)-3-[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]oxoniocyclopentyl]oxidanium;zirconium (CID 161312635) is [2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]-[(1R,3S)-3-[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]oxoniocyclopentyl]oxidanium;zirconium.
What is the SMILES notation for [2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]-[(1R,3S)-3-[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]oxoniocyclopentyl]oxidanium;zirconium?
The canonical SMILES for [2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]-[(1R,3S)-3-[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]oxoniocyclopentyl]oxidanium;zirconium is CC[C@H](C[C@H](CC)[OH+]c1ccc(C(F)(F)F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1O)[OH+]c1ccc(C)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C)cc3c3cc(C(F)(F)F)ccc32)c1O.Cc1cc(-c2cc(C(C)C)ccc2[OH+][C@@H]2CC[C@H]([OH+]c3ccc(C(C)C)cc3-c3cc(C)cc(-n4c5c(c6ccccc64)CCCC5)c3O)C2)c(O)c(-n2c3c(c4ccccc42)CCCC3)c1.Cc1cccc(C)c1-c1cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-c3cc(C(F)(F)F)ccc3[OH+][C@H](C)C[C@H](C)[OH+]c3ccc(C(F)(F)F)cc3-c3cc(C(C)(C)CC(C)(C)C)cc(-c4cc(-c5c(C)cccc5C)cc(-c5c(C)cccc5C)c4)c3O)c2O)cc(-c2c(C)cccc2C)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr].
What is the InChIKey of [2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]-[(1R,3S)-3-[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]oxoniocyclopentyl]oxidanium;zirconium?
The InChIKey is DBSVKNBCCGWLSB-XQOCALHWSA-T. The full InChI is InChI=1S/C91H98F6O4.C77H78F12N2O4.C61H64N2O4.6CH3.3Zr/c1-52-25-21-26-53(2)80(52)64-38-62(39-65(42-64)81-54(3)27-22-28-55(81)4)72-46-70(88(17,18)50-86(11,12)13)48-76(84(72)98)74-44-68(90(92,93)94)33-35-78(74)100-60(9)37-61(10)101-79-36-34-69(91(95,96)97)45-75(79)77-49-71(89(19,20)51-87(14,15)16)47-73(85(77)99)63-40-66(82-56(5)29-23-30-57(82)6)43-67(41-63)83-58(7)31-24-32-59(83)8;1-15-50(94-66-27-18-43(4)30-56(66)58-35-48(72(11,12)40-70(5,6)7)37-64(68(58)92)90-60-23-17-42(3)29-52(60)53-31-44(74(78,79)80)19-24-61(53)90)39-51(16-2)95-67-28-22-47(77(87,88)89)34-57(67)59-36-49(73(13,14)41-71(8,9)10)38-65(69(59)93)91-62-25-20-45(75(81,82)83)32-54(62)55-33-46(76(84,85)86)21-26-63(55)91;1-36(2)40-23-27-58(48(33-40)50-29-38(5)31-56(60(50)64)62-52-19-11-7-15-44(52)45-16-8-12-20-53(45)62)66-42-25-26-43(35-42)67-59-28-24-41(37(3)4)34-49(59)51-30-39(6)32-57(61(51)65)63-54-21-13-9-17-46(54)47-18-10-14-22-55(47)63;;;;;;;;;/h21-36,38-49,60-61,98-99H,37,50-51H2,1-20H3;17-38,50-51,92-93H,15-16,39-41H2,1-14H3;7,9,11,13,15,17,19,21,23-24,27-34,36-37,42-43,64-65H,8,10,12,14,16,18,20,22,25-26,35H2,1-6H3;6*1H3;;;/q;;;6*-1;;;/p+6/t60-,61+;50-,51+;42-,43+;;;;;;;;;/m.1........../s1.
What are the key properties of [2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]-[(1R,3S)-3-[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]oxoniocyclopentyl]oxidanium;zirconium?
[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]-[(1R,3S)-3-[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]oxoniocyclopentyl]oxidanium;zirconium has a molecular weight of 3952.35 g/mol, XLogP of 68.33, 44 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]oxoniopentan-2-yl]oxidanium;[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(1S,3R)-1-ethyl-3-[2-[2-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methylphenyl]oxoniopentyl]oxidanium;carbanide;[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]-[(1R,3S)-3-[2-[2-hydroxy-5-methyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-4-propan-2-ylphenyl]oxoniocyclopentyl]oxidanium;zirconium is sourced from PubChem (CID 161312635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).