[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(2,3-diphenylindol-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-diphenylindol-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium

C217H226F8N6O12Zr3 — CID 159157590

IUPAC[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(2,3-diphenylindol-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-diphenylindol-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium
SMILESCc1cc(-c2cc(F)ccc2[OH+][C@@H](C)C[C@@H](C)[OH+]c2ccc(F)cc2-c2cc(F)cc(-n3c(-c4ccccc4)c(-c4ccccc4)c4ccccc43)c2O)c(O)c(-n2c(-c3ccccc3)c(-c3ccccc3)c3ccccc32)c1.Cc1cc(-c2cc(F)ccc2[OH+][C@@H](C)C[C@@H](C)[OH+]c2ccc(F)cc2-c2cc(F)cc(-n3c(C)c(C)c4cccnc43)c2O)c(O)c(-n2c(C)c(C)c3cccnc32)c1.Cc1cc(C)c(-c2cc(-c3cc(C(C)(C)CC(C)(C)C)cc(-c4cc(F)ccc4[OH+][C@H](C)C[C@H](C)[OH+]c4ccc(F)cc4-c4cc(C(C)(C)CC(C)(C)C)cc(-c5cc(-c6c(C)cc(C)cc6C)cc(-c6c(C)cc(C)cc6C)c5)c4O)c3O)cc(-c3c(C)cc(C)cc3C)c2)c(C)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr]
InChIInChI=1S/C93H106F2O4.C70H53F3N2O4.C48H43F3N4O4.6CH3.3Zr/c1-52-29-56(5)84(57(6)30-52)68-38-66(39-69(42-68)85-58(7)31-53(2)32-59(85)8)76-44-72(92(21,22)50-90(15,16)17)46-80(88(76)96)78-48-74(94)25-27-82(78)98-64(13)37-65(14)99-83-28-26-75(95)49-79(83)81-47-73(93(23,24)51-91(18,19)20)45-77(89(81)97)67-40-70(86-60(9)33-54(3)34-61(86)10)43-71(41-67)87-62(11)35-55(4)36-63(87)12;1-43-36-57(69(76)61(37-43)74-59-30-18-16-28-53(59)65(46-20-8-4-9-21-46)67(74)48-24-12-6-13-25-48)55-39-50(71)32-34-63(55)78-44(2)38-45(3)79-64-35-33-51(72)40-56(64)58-41-52(73)42-62(70(58)77)75-60-31-19-17-29-54(60)66(47-22-10-5-11-23-47)68(75)49-26-14-7-15-27-49;1-25-18-39(45(56)41(19-25)54-30(6)28(4)35-10-8-16-52-47(35)54)37-21-32(49)12-14-43(37)58-26(2)20-27(3)59-44-15-13-33(50)22-38(44)40-23-34(51)24-42(46(40)57)55-31(7)29(5)36-11-9-17-53-48(36)55;;;;;;;;;/h25-36,38-49,64-65,96-97H,37,50-51H2,1-24H3;4-37,39-42,44-45,76-77H,38H2,1-3H3;8-19,21-24,26-27,56-57H,20H2,1-7H3;6*1H3;;;/q;;;6*-1;;;/p+6/t64-,65+;44-,45+;26-,27+;;;;;;;;;/m.00........./s1
InChIKeyOKEMNNVIKKNFNV-ONWNZSMHSA-T
MW3535.88 g/mol
LogP58.37
Rot. Bonds42

About [2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(2,3-diphenylindol-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-diphenylindol-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium

[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(2,3-diphenylindol-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-diphenylindol-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium (PubChem CID 159157590) has the molecular formula C217H226F8N6O12Zr3 and a molecular weight of 3535.88 g/mol. Its IUPAC name is [2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(2,3-diphenylindol-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-diphenylindol-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium.

Molecular Properties

Compound Name[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(2,3-diphenylindol-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-diphenylindol-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium
PubChem CID159157590
Molecular FormulaC217H226F8N6O12Zr3
Molecular Weight3535.88 g/mol
Exact Mass3529.43
IUPAC Name[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(2,3-diphenylindol-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-diphenylindol-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium
SMILESCc1cc(-c2cc(F)ccc2[OH+][C@@H](C)C[C@@H](C)[OH+]c2ccc(F)cc2-c2cc(F)cc(-n3c(-c4ccccc4)c(-c4ccccc4)c4ccccc43)c2O)c(O)c(-n2c(-c3ccccc3)c(-c3ccccc3)c3ccccc32)c1.Cc1cc(-c2cc(F)ccc2[OH+][C@@H](C)C[C@@H](C)[OH+]c2ccc(F)cc2-c2cc(F)cc(-n3c(C)c(C)c4cccnc43)c2O)c(O)c(-n2c(C)c(C)c3cccnc32)c1.Cc1cc(C)c(-c2cc(-c3cc(C(C)(C)CC(C)(C)C)cc(-c4cc(F)ccc4[OH+][C@H](C)C[C@H](C)[OH+]c4ccc(F)cc4-c4cc(C(C)(C)CC(C)(C)C)cc(-c5cc(-c6c(C)cc(C)cc6C)cc(-c6c(C)cc(C)cc6C)c5)c4O)c3O)cc(-c3c(C)cc(C)cc3C)c2)c(C)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr]
InChIInChI=1S/C93H106F2O4.C70H53F3N2O4.C48H43F3N4O4.6CH3.3Zr/c1-52-29-56(5)84(57(6)30-52)68-38-66(39-69(42-68)85-58(7)31-53(2)32-59(85)8)76-44-72(92(21,22)50-90(15,16)17)46-80(88(76)96)78-48-74(94)25-27-82(78)98-64(13)37-65(14)99-83-28-26-75(95)49-79(83)81-47-73(93(23,24)51-91(18,19)20)45-77(89(81)97)67-40-70(86-60(9)33-54(3)34-61(86)10)43-71(41-67)87-62(11)35-55(4)36-63(87)12;1-43-36-57(69(76)61(37-43)74-59-30-18-16-28-53(59)65(46-20-8-4-9-21-46)67(74)48-24-12-6-13-25-48)55-39-50(71)32-34-63(55)78-44(2)38-45(3)79-64-35-33-51(72)40-56(64)58-41-52(73)42-62(70(58)77)75-60-31-19-17-29-54(60)66(47-22-10-5-11-23-47)68(75)49-26-14-7-15-27-49;1-25-18-39(45(56)41(19-25)54-30(6)28(4)35-10-8-16-52-47(35)54)37-21-32(49)12-14-43(37)58-26(2)20-27(3)59-44-15-13-33(50)22-38(44)40-23-34(51)24-42(46(40)57)55-31(7)29(5)36-11-9-17-53-48(36)55;;;;;;;;;/h25-36,38-49,64-65,96-97H,37,50-51H2,1-24H3;4-37,39-42,44-45,76-77H,38H2,1-3H3;8-19,21-24,26-27,56-57H,20H2,1-7H3;6*1H3;;;/q;;;6*-1;;;/p+6/t64-,65+;44-,45+;26-,27+;;;;;;;;;/m.00........./s1
InChIKeyOKEMNNVIKKNFNV-ONWNZSMHSA-T
XLogP58.37
TPSA243.68 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003535.88
LogP ≤ 558.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze [2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(2,3-diphenylindol-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-diphenylindol-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(2,3-diphenylindol-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-diphenylindol-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium?
The IUPAC name of [2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(2,3-diphenylindol-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-diphenylindol-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium (CID 159157590) is [2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(2,3-diphenylindol-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-diphenylindol-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium.
What is the SMILES notation for [2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(2,3-diphenylindol-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-diphenylindol-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium?
The canonical SMILES for [2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(2,3-diphenylindol-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-diphenylindol-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium is Cc1cc(-c2cc(F)ccc2[OH+][C@@H](C)C[C@@H](C)[OH+]c2ccc(F)cc2-c2cc(F)cc(-n3c(-c4ccccc4)c(-c4ccccc4)c4ccccc43)c2O)c(O)c(-n2c(-c3ccccc3)c(-c3ccccc3)c3ccccc32)c1.Cc1cc(-c2cc(F)ccc2[OH+][C@@H](C)C[C@@H](C)[OH+]c2ccc(F)cc2-c2cc(F)cc(-n3c(C)c(C)c4cccnc43)c2O)c(O)c(-n2c(C)c(C)c3cccnc32)c1.Cc1cc(C)c(-c2cc(-c3cc(C(C)(C)CC(C)(C)C)cc(-c4cc(F)ccc4[OH+][C@H](C)C[C@H](C)[OH+]c4ccc(F)cc4-c4cc(C(C)(C)CC(C)(C)C)cc(-c5cc(-c6c(C)cc(C)cc6C)cc(-c6c(C)cc(C)cc6C)c5)c4O)c3O)cc(-c3c(C)cc(C)cc3C)c2)c(C)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr].
What is the InChIKey of [2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(2,3-diphenylindol-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-diphenylindol-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium?
The InChIKey is OKEMNNVIKKNFNV-ONWNZSMHSA-T. The full InChI is InChI=1S/C93H106F2O4.C70H53F3N2O4.C48H43F3N4O4.6CH3.3Zr/c1-52-29-56(5)84(57(6)30-52)68-38-66(39-69(42-68)85-58(7)31-53(2)32-59(85)8)76-44-72(92(21,22)50-90(15,16)17)46-80(88(76)96)78-48-74(94)25-27-82(78)98-64(13)37-65(14)99-83-28-26-75(95)49-79(83)81-47-73(93(23,24)51-91(18,19)20)45-77(89(81)97)67-40-70(86-60(9)33-54(3)34-61(86)10)43-71(41-67)87-62(11)35-55(4)36-63(87)12;1-43-36-57(69(76)61(37-43)74-59-30-18-16-28-53(59)65(46-20-8-4-9-21-46)67(74)48-24-12-6-13-25-48)55-39-50(71)32-34-63(55)78-44(2)38-45(3)79-64-35-33-51(72)40-56(64)58-41-52(73)42-62(70(58)77)75-60-31-19-17-29-54(60)66(47-22-10-5-11-23-47)68(75)49-26-14-7-15-27-49;1-25-18-39(45(56)41(19-25)54-30(6)28(4)35-10-8-16-52-47(35)54)37-21-32(49)12-14-43(37)58-26(2)20-27(3)59-44-15-13-33(50)22-38(44)40-23-34(51)24-42(46(40)57)55-31(7)29(5)36-11-9-17-53-48(36)55;;;;;;;;;/h25-36,38-49,64-65,96-97H,37,50-51H2,1-24H3;4-37,39-42,44-45,76-77H,38H2,1-3H3;8-19,21-24,26-27,56-57H,20H2,1-7H3;6*1H3;;;/q;;;6*-1;;;/p+6/t64-,65+;44-,45+;26-,27+;;;;;;;;;/m.00........./s1.
What are the key properties of [2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(2,3-diphenylindol-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-diphenylindol-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium?
[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(2,3-diphenylindol-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-diphenylindol-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium has a molecular weight of 3535.88 g/mol, XLogP of 58.37, 42 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-[3,5-bis(2,4,6-trimethylphenyl)phenyl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;[2-[3-(2,3-diphenylindol-1-yl)-5-fluoro-2-hydroxyphenyl]-4-fluorophenyl]-[(2R,4S)-4-[2-[3-(2,3-diphenylindol-1-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;zirconium is sourced from PubChem (CID 159157590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).