carbanide;2-[2-[(2R,4R)-4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]pentan-2-yl]oxy-5-fluorophenyl]-4-methyl-6-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(trifluoromethyl)phenyl]-N-methyl-4-(trifluoromethyl)anilino]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol;2-[5-fluoro-2-[(1R,3S)-3-[4-fluoro-2-[3-(4-fluoro-N-(4-fluorophenyl)anilino)-2-hydroxy-5-methylphenyl]phenoxy]cyclopentyl]oxyphenyl]-6-(4-fluoro-N-(4-fluorophenyl)anilino)-4-methylphenol;bis(zirconium(2+));zirconium(3+);zirconium(4+)

C267H272F19N11O13Zr4+3 — CID 159673773

IUPACcarbanide;2-[2-[(2R,4R)-4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]pentan-2-yl]oxy-5-fluorophenyl]-4-methyl-6-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(trifluoromethyl)phenyl]-N-methyl-4-(trifluoromethyl)anilino]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol;2-[5-fluoro-2-[(1R,3S)-3-[4-fluoro-2-[3-(4-fluoro-N-(4-fluorophenyl)anilino)-2-hydroxy-5-methylphenyl]phenoxy]cyclopentyl]oxyphenyl]-6-(4-fluoro-N-(4-fluorophenyl)anilino)-4-methylphenol;bis(zirconium(2+));zirconium(3+);zirconium(4+)
SMILESCc1cc(-c2cc(F)ccc2N(C)C(C)C[C@@H](C)N(C)c2ccc(F)cc2-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.Cc1cc(-c2cc(F)ccc2O[C@@H]2CC[C@H](Oc3ccc(F)cc3-c3cc(C)cc(N(c4ccc(F)cc4)c4ccc(F)cc4)c3O)C2)c(O)c(N(c2ccc(F)cc2)c2ccc(F)cc2)c1.Cc1cc(-c2cc(F)ccc2O[C@H](C)C[C@@H](C)Oc2ccc(F)cc2-c2cc(C)cc(-n3c4ccc(C)cc4c4cc(C(F)(F)F)ccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.Cc1ccc(O[C@H](C)CC(C)N(C)c2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr+2].[Zr+2].[Zr+3].[Zr+4]
InChIInChI=1S/C74H79F6N3O3.C73H82F2N4O2.C57H45F5N2O4.C55H42F6N2O4.8CH3.4Zr/c1-41-18-29-66(56(30-41)57-31-42(2)32-64(67(57)84)82-60-25-19-45(69(5,6)7)34-51(60)52-35-46(70(8,9)10)20-26-61(52)82)86-44(4)33-43(3)81(17)59-24-23-49(73(75,76)77)38-55(59)58-39-50(74(78,79)80)40-65(68(58)85)83-62-27-21-47(71(11,12)13)36-53(62)54-37-48(72(14,15)16)22-28-63(54)83;1-42-31-58(68(80)66(33-42)78-62-25-19-46(70(5,6)7)36-52(62)53-37-47(71(8,9)10)20-26-63(53)78)56-40-50(74)23-29-60(56)76(17)44(3)35-45(4)77(18)61-30-24-51(75)41-57(61)59-32-43(2)34-67(69(59)81)79-64-27-21-48(72(11,12)13)38-54(64)55-39-49(73(14,15)16)22-28-65(55)79;1-31-14-18-49-41(22-31)42-28-36(57(60,61)62)15-19-50(42)64(49)52-26-33(3)24-46(56(52)66)44-30-38(59)17-21-54(44)68-35(5)27-34(4)67-53-20-16-37(58)29-43(53)45-23-32(2)25-51(55(45)65)63-47-12-8-6-10-39(47)40-11-7-9-13-48(40)63;1-32-25-48(54(64)50(27-32)62(40-13-3-34(56)4-14-40)41-15-5-35(57)6-16-41)46-29-38(60)11-23-52(46)66-44-21-22-45(31-44)67-53-24-12-39(61)30-47(53)49-26-33(2)28-51(55(49)65)63(42-17-7-36(58)8-18-42)43-19-9-37(59)10-20-43;;;;;;;;;;;;/h18-32,34-40,43-44,84-85H,33H2,1-17H3;19-34,36-41,44-45,80-81H,35H2,1-18H3;6-26,28-30,34-35,65-66H,27H2,1-5H3;3-20,23-30,44-45,64-65H,21-22,31H2,1-2H3;8*1H3;;;;/q;;;;8*-1;2*+2;+3;+4/t43?,44-;44-,45?;34-,35-;44-,45+;;;;;;;;;;;;/m111............./s1
InChIKeyCBIQUZGVUSGOPV-ULHYDNLJSA-N
MW4569.03 g/mol
LogP74.87
Rot. Bonds42

About carbanide;2-[2-[(2R,4R)-4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]pentan-2-yl]oxy-5-fluorophenyl]-4-methyl-6-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(trifluoromethyl)phenyl]-N-methyl-4-(trifluoromethyl)anilino]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol;2-[5-fluoro-2-[(1R,3S)-3-[4-fluoro-2-[3-(4-fluoro-N-(4-fluorophenyl)anilino)-2-hydroxy-5-methylphenyl]phenoxy]cyclopentyl]oxyphenyl]-6-(4-fluoro-N-(4-fluorophenyl)anilino)-4-methylphenol;bis(zirconium(2+));zirconium(3+);zirconium(4+)

carbanide;2-[2-[(2R,4R)-4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]pentan-2-yl]oxy-5-fluorophenyl]-4-methyl-6-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(trifluoromethyl)phenyl]-N-methyl-4-(trifluoromethyl)anilino]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol;2-[5-fluoro-2-[(1R,3S)-3-[4-fluoro-2-[3-(4-fluoro-N-(4-fluorophenyl)anilino)-2-hydroxy-5-methylphenyl]phenoxy]cyclopentyl]oxyphenyl]-6-(4-fluoro-N-(4-fluorophenyl)anilino)-4-methylphenol;bis(zirconium(2+));zirconium(3+);zirconium(4+) (PubChem CID 159673773) has the molecular formula C267H272F19N11O13Zr4+3 and a molecular weight of 4569.03 g/mol. Its IUPAC name is carbanide;2-[2-[(2R,4R)-4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]pentan-2-yl]oxy-5-fluorophenyl]-4-methyl-6-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(trifluoromethyl)phenyl]-N-methyl-4-(trifluoromethyl)anilino]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol;2-[5-fluoro-2-[(1R,3S)-3-[4-fluoro-2-[3-(4-fluoro-N-(4-fluorophenyl)anilino)-2-hydroxy-5-methylphenyl]phenoxy]cyclopentyl]oxyphenyl]-6-(4-fluoro-N-(4-fluorophenyl)anilino)-4-methylphenol;bis(zirconium(2+));zirconium(3+);zirconium(4+).

Molecular Properties

Compound Namecarbanide;2-[2-[(2R,4R)-4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]pentan-2-yl]oxy-5-fluorophenyl]-4-methyl-6-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(trifluoromethyl)phenyl]-N-methyl-4-(trifluoromethyl)anilino]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol;2-[5-fluoro-2-[(1R,3S)-3-[4-fluoro-2-[3-(4-fluoro-N-(4-fluorophenyl)anilino)-2-hydroxy-5-methylphenyl]phenoxy]cyclopentyl]oxyphenyl]-6-(4-fluoro-N-(4-fluorophenyl)anilino)-4-methylphenol;bis(zirconium(2+));zirconium(3+);zirconium(4+)
PubChem CID159673773
Molecular FormulaC267H272F19N11O13Zr4+3
Molecular Weight4569.03 g/mol
Exact Mass4560.68
IUPAC Namecarbanide;2-[2-[(2R,4R)-4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]pentan-2-yl]oxy-5-fluorophenyl]-4-methyl-6-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(trifluoromethyl)phenyl]-N-methyl-4-(trifluoromethyl)anilino]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol;2-[5-fluoro-2-[(1R,3S)-3-[4-fluoro-2-[3-(4-fluoro-N-(4-fluorophenyl)anilino)-2-hydroxy-5-methylphenyl]phenoxy]cyclopentyl]oxyphenyl]-6-(4-fluoro-N-(4-fluorophenyl)anilino)-4-methylphenol;bis(zirconium(2+));zirconium(3+);zirconium(4+)
SMILESCc1cc(-c2cc(F)ccc2N(C)C(C)C[C@@H](C)N(C)c2ccc(F)cc2-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.Cc1cc(-c2cc(F)ccc2O[C@@H]2CC[C@H](Oc3ccc(F)cc3-c3cc(C)cc(N(c4ccc(F)cc4)c4ccc(F)cc4)c3O)C2)c(O)c(N(c2ccc(F)cc2)c2ccc(F)cc2)c1.Cc1cc(-c2cc(F)ccc2O[C@H](C)C[C@@H](C)Oc2ccc(F)cc2-c2cc(C)cc(-n3c4ccc(C)cc4c4cc(C(F)(F)F)ccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.Cc1ccc(O[C@H](C)CC(C)N(C)c2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr+2].[Zr+2].[Zr+3].[Zr+4]
InChIInChI=1S/C74H79F6N3O3.C73H82F2N4O2.C57H45F5N2O4.C55H42F6N2O4.8CH3.4Zr/c1-41-18-29-66(56(30-41)57-31-42(2)32-64(67(57)84)82-60-25-19-45(69(5,6)7)34-51(60)52-35-46(70(8,9)10)20-26-61(52)82)86-44(4)33-43(3)81(17)59-24-23-49(73(75,76)77)38-55(59)58-39-50(74(78,79)80)40-65(68(58)85)83-62-27-21-47(71(11,12)13)36-53(62)54-37-48(72(14,15)16)22-28-63(54)83;1-42-31-58(68(80)66(33-42)78-62-25-19-46(70(5,6)7)36-52(62)53-37-47(71(8,9)10)20-26-63(53)78)56-40-50(74)23-29-60(56)76(17)44(3)35-45(4)77(18)61-30-24-51(75)41-57(61)59-32-43(2)34-67(69(59)81)79-64-27-21-48(72(11,12)13)38-54(64)55-39-49(73(14,15)16)22-28-65(55)79;1-31-14-18-49-41(22-31)42-28-36(57(60,61)62)15-19-50(42)64(49)52-26-33(3)24-46(56(52)66)44-30-38(59)17-21-54(44)68-35(5)27-34(4)67-53-20-16-37(58)29-43(53)45-23-32(2)25-51(55(45)65)63-47-12-8-6-10-39(47)40-11-7-9-13-48(40)63;1-32-25-48(54(64)50(27-32)62(40-13-3-34(56)4-14-40)41-15-5-35(57)6-16-41)46-29-38(60)11-23-52(46)66-44-21-22-45(31-44)67-53-24-12-39(61)30-47(53)49-26-33(2)28-51(55(49)65)63(42-17-7-36(58)8-18-42)43-19-9-37(59)10-20-43;;;;;;;;;;;;/h18-32,34-40,43-44,84-85H,33H2,1-17H3;19-34,36-41,44-45,80-81H,35H2,1-18H3;6-26,28-30,34-35,65-66H,27H2,1-5H3;3-20,23-30,44-45,64-65H,21-22,31H2,1-2H3;8*1H3;;;;/q;;;;8*-1;2*+2;+3;+4/t43?,44-;44-,45?;34-,35-;44-,45+;;;;;;;;;;;;/m111............./s1
InChIKeyCBIQUZGVUSGOPV-ULHYDNLJSA-N
XLogP74.87
TPSA253.77 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds42
Heavy Atoms314
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004569.03
LogP ≤ 574.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze carbanide;2-[2-[(2R,4R)-4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]pentan-2-yl]oxy-5-fluorophenyl]-4-methyl-6-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(trifluoromethyl)phenyl]-N-methyl-4-(trifluoromethyl)anilino]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol;2-[5-fluoro-2-[(1R,3S)-3-[4-fluoro-2-[3-(4-fluoro-N-(4-fluorophenyl)anilino)-2-hydroxy-5-methylphenyl]phenoxy]cyclopentyl]oxyphenyl]-6-(4-fluoro-N-(4-fluorophenyl)anilino)-4-methylphenol;bis(zirconium(2+));zirconium(3+);zirconium(4+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;2-[2-[(2R,4R)-4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]pentan-2-yl]oxy-5-fluorophenyl]-4-methyl-6-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(trifluoromethyl)phenyl]-N-methyl-4-(trifluoromethyl)anilino]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol;2-[5-fluoro-2-[(1R,3S)-3-[4-fluoro-2-[3-(4-fluoro-N-(4-fluorophenyl)anilino)-2-hydroxy-5-methylphenyl]phenoxy]cyclopentyl]oxyphenyl]-6-(4-fluoro-N-(4-fluorophenyl)anilino)-4-methylphenol;bis(zirconium(2+));zirconium(3+);zirconium(4+)?
The IUPAC name of carbanide;2-[2-[(2R,4R)-4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]pentan-2-yl]oxy-5-fluorophenyl]-4-methyl-6-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(trifluoromethyl)phenyl]-N-methyl-4-(trifluoromethyl)anilino]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol;2-[5-fluoro-2-[(1R,3S)-3-[4-fluoro-2-[3-(4-fluoro-N-(4-fluorophenyl)anilino)-2-hydroxy-5-methylphenyl]phenoxy]cyclopentyl]oxyphenyl]-6-(4-fluoro-N-(4-fluorophenyl)anilino)-4-methylphenol;bis(zirconium(2+));zirconium(3+);zirconium(4+) (CID 159673773) is carbanide;2-[2-[(2R,4R)-4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]pentan-2-yl]oxy-5-fluorophenyl]-4-methyl-6-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(trifluoromethyl)phenyl]-N-methyl-4-(trifluoromethyl)anilino]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol;2-[5-fluoro-2-[(1R,3S)-3-[4-fluoro-2-[3-(4-fluoro-N-(4-fluorophenyl)anilino)-2-hydroxy-5-methylphenyl]phenoxy]cyclopentyl]oxyphenyl]-6-(4-fluoro-N-(4-fluorophenyl)anilino)-4-methylphenol;bis(zirconium(2+));zirconium(3+);zirconium(4+).
What is the SMILES notation for carbanide;2-[2-[(2R,4R)-4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]pentan-2-yl]oxy-5-fluorophenyl]-4-methyl-6-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(trifluoromethyl)phenyl]-N-methyl-4-(trifluoromethyl)anilino]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol;2-[5-fluoro-2-[(1R,3S)-3-[4-fluoro-2-[3-(4-fluoro-N-(4-fluorophenyl)anilino)-2-hydroxy-5-methylphenyl]phenoxy]cyclopentyl]oxyphenyl]-6-(4-fluoro-N-(4-fluorophenyl)anilino)-4-methylphenol;bis(zirconium(2+));zirconium(3+);zirconium(4+)?
The canonical SMILES for carbanide;2-[2-[(2R,4R)-4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]pentan-2-yl]oxy-5-fluorophenyl]-4-methyl-6-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(trifluoromethyl)phenyl]-N-methyl-4-(trifluoromethyl)anilino]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol;2-[5-fluoro-2-[(1R,3S)-3-[4-fluoro-2-[3-(4-fluoro-N-(4-fluorophenyl)anilino)-2-hydroxy-5-methylphenyl]phenoxy]cyclopentyl]oxyphenyl]-6-(4-fluoro-N-(4-fluorophenyl)anilino)-4-methylphenol;bis(zirconium(2+));zirconium(3+);zirconium(4+) is Cc1cc(-c2cc(F)ccc2N(C)C(C)C[C@@H](C)N(C)c2ccc(F)cc2-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.Cc1cc(-c2cc(F)ccc2O[C@@H]2CC[C@H](Oc3ccc(F)cc3-c3cc(C)cc(N(c4ccc(F)cc4)c4ccc(F)cc4)c3O)C2)c(O)c(N(c2ccc(F)cc2)c2ccc(F)cc2)c1.Cc1cc(-c2cc(F)ccc2O[C@H](C)C[C@@H](C)Oc2ccc(F)cc2-c2cc(C)cc(-n3c4ccc(C)cc4c4cc(C(F)(F)F)ccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.Cc1ccc(O[C@H](C)CC(C)N(C)c2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr+2].[Zr+2].[Zr+3].[Zr+4].
What is the InChIKey of carbanide;2-[2-[(2R,4R)-4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]pentan-2-yl]oxy-5-fluorophenyl]-4-methyl-6-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(trifluoromethyl)phenyl]-N-methyl-4-(trifluoromethyl)anilino]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol;2-[5-fluoro-2-[(1R,3S)-3-[4-fluoro-2-[3-(4-fluoro-N-(4-fluorophenyl)anilino)-2-hydroxy-5-methylphenyl]phenoxy]cyclopentyl]oxyphenyl]-6-(4-fluoro-N-(4-fluorophenyl)anilino)-4-methylphenol;bis(zirconium(2+));zirconium(3+);zirconium(4+)?
The InChIKey is CBIQUZGVUSGOPV-ULHYDNLJSA-N. The full InChI is InChI=1S/C74H79F6N3O3.C73H82F2N4O2.C57H45F5N2O4.C55H42F6N2O4.8CH3.4Zr/c1-41-18-29-66(56(30-41)57-31-42(2)32-64(67(57)84)82-60-25-19-45(69(5,6)7)34-51(60)52-35-46(70(8,9)10)20-26-61(52)82)86-44(4)33-43(3)81(17)59-24-23-49(73(75,76)77)38-55(59)58-39-50(74(78,79)80)40-65(68(58)85)83-62-27-21-47(71(11,12)13)36-53(62)54-37-48(72(14,15)16)22-28-63(54)83;1-42-31-58(68(80)66(33-42)78-62-25-19-46(70(5,6)7)36-52(62)53-37-47(71(8,9)10)20-26-63(53)78)56-40-50(74)23-29-60(56)76(17)44(3)35-45(4)77(18)61-30-24-51(75)41-57(61)59-32-43(2)34-67(69(59)81)79-64-27-21-48(72(11,12)13)38-54(64)55-39-49(73(14,15)16)22-28-65(55)79;1-31-14-18-49-41(22-31)42-28-36(57(60,61)62)15-19-50(42)64(49)52-26-33(3)24-46(56(52)66)44-30-38(59)17-21-54(44)68-35(5)27-34(4)67-53-20-16-37(58)29-43(53)45-23-32(2)25-51(55(45)65)63-47-12-8-6-10-39(47)40-11-7-9-13-48(40)63;1-32-25-48(54(64)50(27-32)62(40-13-3-34(56)4-14-40)41-15-5-35(57)6-16-41)46-29-38(60)11-23-52(46)66-44-21-22-45(31-44)67-53-24-12-39(61)30-47(53)49-26-33(2)28-51(55(49)65)63(42-17-7-36(58)8-18-42)43-19-9-37(59)10-20-43;;;;;;;;;;;;/h18-32,34-40,43-44,84-85H,33H2,1-17H3;19-34,36-41,44-45,80-81H,35H2,1-18H3;6-26,28-30,34-35,65-66H,27H2,1-5H3;3-20,23-30,44-45,64-65H,21-22,31H2,1-2H3;8*1H3;;;;/q;;;;8*-1;2*+2;+3;+4/t43?,44-;44-,45?;34-,35-;44-,45+;;;;;;;;;;;;/m111............./s1.
What are the key properties of carbanide;2-[2-[(2R,4R)-4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]pentan-2-yl]oxy-5-fluorophenyl]-4-methyl-6-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(trifluoromethyl)phenyl]-N-methyl-4-(trifluoromethyl)anilino]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol;2-[5-fluoro-2-[(1R,3S)-3-[4-fluoro-2-[3-(4-fluoro-N-(4-fluorophenyl)anilino)-2-hydroxy-5-methylphenyl]phenoxy]cyclopentyl]oxyphenyl]-6-(4-fluoro-N-(4-fluorophenyl)anilino)-4-methylphenol;bis(zirconium(2+));zirconium(3+);zirconium(4+)?
carbanide;2-[2-[(2R,4R)-4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]pentan-2-yl]oxy-5-fluorophenyl]-4-methyl-6-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(trifluoromethyl)phenyl]-N-methyl-4-(trifluoromethyl)anilino]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol;2-[5-fluoro-2-[(1R,3S)-3-[4-fluoro-2-[3-(4-fluoro-N-(4-fluorophenyl)anilino)-2-hydroxy-5-methylphenyl]phenoxy]cyclopentyl]oxyphenyl]-6-(4-fluoro-N-(4-fluorophenyl)anilino)-4-methylphenol;bis(zirconium(2+));zirconium(3+);zirconium(4+) has a molecular weight of 4569.03 g/mol, XLogP of 74.87, 42 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-[2-[(2R,4R)-4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]pentan-2-yl]oxy-5-fluorophenyl]-4-methyl-6-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(trifluoromethyl)phenyl]-N-methyl-4-(trifluoromethyl)anilino]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol;2-[5-fluoro-2-[(1R,3S)-3-[4-fluoro-2-[3-(4-fluoro-N-(4-fluorophenyl)anilino)-2-hydroxy-5-methylphenyl]phenoxy]cyclopentyl]oxyphenyl]-6-(4-fluoro-N-(4-fluorophenyl)anilino)-4-methylphenol;bis(zirconium(2+));zirconium(3+);zirconium(4+) is sourced from PubChem (CID 159673773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).