[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(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-methyl-4,5,6,7-tetrahydroindol-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-phenyl-4,5,6,7-tetrahydroindol-1-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;[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium

C294H356F12N6O16Zr4 — CID 158514673

IUPAC[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(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-methyl-4,5,6,7-tetrahydroindol-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-phenyl-4,5,6,7-tetrahydroindol-1-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;[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]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)c3c2CCCC3)c1O)[OH+]c1ccc(C)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c(C)c(-c3ccccc3)c3c2CCCC3)c1O.C[C@H](C[C@H](C)[OH+]c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(-c2cc3c(c4ccccc24)CCCC3)c1O)[OH+]c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(-c2cc3c(c4ccccc24)CCCC3)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.Cc1ccc([OH+][C@H](C)C[C@H](C)[OH+]c2ccc(C(F)(F)F)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/C77H102N2O4.C75H74F12N2O4.C73H84O4.C61H64N2O4.8CH3.4Zr/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;1-40-15-21-58-50(27-40)51-30-44(72(76,77)78)17-22-59(51)88(58)62-36-48(70(11,12)38-68(5,6)7)34-56(66(62)90)54-28-41(2)16-25-64(54)92-42(3)29-43(4)93-65-26-20-47(75(85,86)87)33-55(65)57-35-49(71(13,14)39-69(8,9)10)37-63(67(57)91)89-60-23-18-45(73(79,80)81)31-52(60)53-32-46(74(82,83)84)19-24-61(53)89;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;1-36(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;;;;;;;;;;;;/h22-24,29-30,35-44,55-56,80-81H,20-21,25-28,31-34,45-47H2,1-19H3;15-28,30-37,42-43,90-91H,29,38-39H2,1-14H3;17-24,29-36,38-43,46-47,74-75H,13-16,25-28,37,44-45H2,1-12H3;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;8*1H3;;;;/q;;;;8*-1;;;;/p+8/t55-,56+;42-,43+;46-,47+;42-,43+;;;;;;;;;;;;/m11............../s1
InChIKeyBHLJRXIJSPRIGC-RBUFAFGMSA-V
MW4822.98 g/mol
LogP81.87
Rot. Bonds55

About [2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(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-methyl-4,5,6,7-tetrahydroindol-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-phenyl-4,5,6,7-tetrahydroindol-1-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;[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium

[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(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-methyl-4,5,6,7-tetrahydroindol-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-phenyl-4,5,6,7-tetrahydroindol-1-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;[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium (PubChem CID 158514673) has the molecular formula C294H356F12N6O16Zr4 and a molecular weight of 4822.98 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-(trifluoromethyl)phenyl]-[(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-methyl-4,5,6,7-tetrahydroindol-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-phenyl-4,5,6,7-tetrahydroindol-1-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;[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]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-(trifluoromethyl)phenyl]-[(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-methyl-4,5,6,7-tetrahydroindol-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-phenyl-4,5,6,7-tetrahydroindol-1-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;[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium
PubChem CID158514673
Molecular FormulaC294H356F12N6O16Zr4
Molecular Weight4822.98 g/mol
Exact Mass4814.32
IUPAC Name[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(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-methyl-4,5,6,7-tetrahydroindol-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-phenyl-4,5,6,7-tetrahydroindol-1-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;[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]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)c3c2CCCC3)c1O)[OH+]c1ccc(C)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c(C)c(-c3ccccc3)c3c2CCCC3)c1O.C[C@H](C[C@H](C)[OH+]c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(-c2cc3c(c4ccccc24)CCCC3)c1O)[OH+]c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(-c2cc3c(c4ccccc24)CCCC3)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.Cc1ccc([OH+][C@H](C)C[C@H](C)[OH+]c2ccc(C(F)(F)F)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/C77H102N2O4.C75H74F12N2O4.C73H84O4.C61H64N2O4.8CH3.4Zr/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;1-40-15-21-58-50(27-40)51-30-44(72(76,77)78)17-22-59(51)88(58)62-36-48(70(11,12)38-68(5,6)7)34-56(66(62)90)54-28-41(2)16-25-64(54)92-42(3)29-43(4)93-65-26-20-47(75(85,86)87)33-55(65)57-35-49(71(13,14)39-69(8,9)10)37-63(67(57)91)89-60-23-18-45(73(79,80)81)31-52(60)53-32-46(74(82,83)84)19-24-61(53)89;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;1-36(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;;;;;;;;;;;;/h22-24,29-30,35-44,55-56,80-81H,20-21,25-28,31-34,45-47H2,1-19H3;15-28,30-37,42-43,90-91H,29,38-39H2,1-14H3;17-24,29-36,38-43,46-47,74-75H,13-16,25-28,37,44-45H2,1-12H3;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;8*1H3;;;;/q;;;;8*-1;;;;/p+8/t55-,56+;42-,43+;46-,47+;42-,43+;;;;;;;;;;;;/m11............../s1
InChIKeyBHLJRXIJSPRIGC-RBUFAFGMSA-V
XLogP81.87
TPSA293.82 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds55
Heavy Atoms332
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004822.98
LogP ≤ 581.87
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-(trifluoromethyl)phenyl]-[(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-methyl-4,5,6,7-tetrahydroindol-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-phenyl-4,5,6,7-tetrahydroindol-1-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;[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]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-(trifluoromethyl)phenyl]-[(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-methyl-4,5,6,7-tetrahydroindol-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-phenyl-4,5,6,7-tetrahydroindol-1-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;[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]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-(trifluoromethyl)phenyl]-[(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-methyl-4,5,6,7-tetrahydroindol-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-phenyl-4,5,6,7-tetrahydroindol-1-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;[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium (CID 158514673) is [2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(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-methyl-4,5,6,7-tetrahydroindol-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-phenyl-4,5,6,7-tetrahydroindol-1-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;[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]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-(trifluoromethyl)phenyl]-[(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-methyl-4,5,6,7-tetrahydroindol-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-phenyl-4,5,6,7-tetrahydroindol-1-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;[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]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-(trifluoromethyl)phenyl]-[(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-methyl-4,5,6,7-tetrahydroindol-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-phenyl-4,5,6,7-tetrahydroindol-1-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;[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]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)c3c2CCCC3)c1O)[OH+]c1ccc(C)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c(C)c(-c3ccccc3)c3c2CCCC3)c1O.C[C@H](C[C@H](C)[OH+]c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(-c2cc3c(c4ccccc24)CCCC3)c1O)[OH+]c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(-c2cc3c(c4ccccc24)CCCC3)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.Cc1ccc([OH+][C@H](C)C[C@H](C)[OH+]c2ccc(C(F)(F)F)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-(trifluoromethyl)phenyl]-[(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-methyl-4,5,6,7-tetrahydroindol-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-phenyl-4,5,6,7-tetrahydroindol-1-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;[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium?
The InChIKey is BHLJRXIJSPRIGC-RBUFAFGMSA-V. The full InChI is InChI=1S/C77H102N2O4.C75H74F12N2O4.C73H84O4.C61H64N2O4.8CH3.4Zr/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;1-40-15-21-58-50(27-40)51-30-44(72(76,77)78)17-22-59(51)88(58)62-36-48(70(11,12)38-68(5,6)7)34-56(66(62)90)54-28-41(2)16-25-64(54)92-42(3)29-43(4)93-65-26-20-47(75(85,86)87)33-55(65)57-35-49(71(13,14)39-69(8,9)10)37-63(67(57)91)89-60-23-18-45(73(79,80)81)31-52(60)53-32-46(74(82,83)84)19-24-61(53)89;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;1-36(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;;;;;;;;;;;;/h22-24,29-30,35-44,55-56,80-81H,20-21,25-28,31-34,45-47H2,1-19H3;15-28,30-37,42-43,90-91H,29,38-39H2,1-14H3;17-24,29-36,38-43,46-47,74-75H,13-16,25-28,37,44-45H2,1-12H3;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;8*1H3;;;;/q;;;;8*-1;;;;/p+8/t55-,56+;42-,43+;46-,47+;42-,43+;;;;;;;;;;;;/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-(trifluoromethyl)phenyl]-[(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-methyl-4,5,6,7-tetrahydroindol-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-phenyl-4,5,6,7-tetrahydroindol-1-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;[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium?
[2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[(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-methyl-4,5,6,7-tetrahydroindol-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-phenyl-4,5,6,7-tetrahydroindol-1-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;[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium has a molecular weight of 4822.98 g/mol, XLogP of 81.87, 55 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-(trifluoromethyl)phenyl]-[(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-methyl-4,5,6,7-tetrahydroindol-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-phenyl-4,5,6,7-tetrahydroindol-1-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;[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2R,4S)-4-[2-[2-hydroxy-3-(1,2,3,4-tetrahydrophenanthren-9-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium is sourced from PubChem (CID 158514673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).