carbanide;[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]-[(2R,4S)-4-[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]oxonio-1,1,1,5,5,5-hexafluoropentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-5-methyl-3-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]-[(2R,4S)-4-[4-fluoro-2-[2-hydroxy-5-methyl-4-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium

C205H210F10N8O12Zr3 — CID 161252841

IUPACcarbanide;[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]-[(2R,4S)-4-[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]oxonio-1,1,1,5,5,5-hexafluoropentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-5-methyl-3-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]-[(2R,4S)-4-[4-fluoro-2-[2-hydroxy-5-methyl-4-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium
SMILESCc1cc(C)c(N(c2cc(O)c(-c3cc(F)ccc3[OH+][C@@H](C)C[C@@H](C)[OH+]c3ccc(F)cc3-c3cc(C)cc(N(c4c(C)cc(C)cc4C)c4cccc5ccc(C)nc45)c3O)cc2C)c2cccc3ccc(C)nc23)c(C)c1.Cc1ccc([OH+][C@@H](C[C@@H]([OH+]c2ccc(C)cc2-c2cc(C)c3ccc(-n4c5ccccc5c5ccccc54)cc3c2O)C(F)(F)F)C(F)(F)F)c(-c2cc(C)c3ccc(-n4c5ccccc5c5ccccc54)cc3c2O)c1.Cc1ccc2cccc(-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(-c5cccc6ccc(C)nc56)c4O)c3O)c2n1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr]
InChIInChI=1S/C69H66F2N4O4.C65H48F6N2O4.C65H72F2N2O4.6CH3.3Zr/c1-38-27-42(5)67(43(6)28-38)74(58-17-13-15-50-21-19-46(9)72-65(50)58)60-37-62(76)54(33-41(60)4)55-35-52(70)23-25-63(55)78-48(11)34-49(12)79-64-26-24-53(71)36-56(64)57-31-40(3)32-61(69(57)77)75(68-44(7)29-39(2)30-45(68)8)59-18-14-16-51-22-20-47(10)73-66(51)59;1-36-21-27-58(48(29-36)50-31-38(3)42-25-23-40(33-52(42)62(50)74)72-54-17-9-5-13-44(54)45-14-6-10-18-55(45)72)76-60(64(66,67)68)35-61(65(69,70)71)77-59-28-22-37(2)30-49(59)51-32-39(4)43-26-24-41(34-53(43)63(51)75)73-56-19-11-7-15-46(56)47-16-8-12-20-57(47)73;1-38-21-23-42-17-15-19-48(58(42)68-38)52-30-44(64(11,12)36-62(5,6)7)32-54(60(52)70)50-34-46(66)25-27-56(50)72-40(3)29-41(4)73-57-28-26-47(67)35-51(57)55-33-45(65(13,14)37-63(8,9)10)31-53(61(55)71)49-20-16-18-43-24-22-39(2)69-59(43)49;;;;;;;;;/h13-33,35-37,48-49,76-77H,34H2,1-12H3;5-34,60-61,74-75H,35H2,1-4H3;15-28,30-35,40-41,70-71H,29,36-37H2,1-14H3;6*1H3;;;/q;;;6*-1;;;/p+6/t48-,49+;60-,61+;40-,41+;;;;;;;;;/m0.........../s1
InChIKeyWFKQDIOAXDQXGN-WOCYDJAXSA-T
MW3441.63 g/mol
LogP56.01
Rot. Bonds38

About carbanide;[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]-[(2R,4S)-4-[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]oxonio-1,1,1,5,5,5-hexafluoropentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-5-methyl-3-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]-[(2R,4S)-4-[4-fluoro-2-[2-hydroxy-5-methyl-4-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium

carbanide;[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]-[(2R,4S)-4-[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]oxonio-1,1,1,5,5,5-hexafluoropentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-5-methyl-3-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]-[(2R,4S)-4-[4-fluoro-2-[2-hydroxy-5-methyl-4-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium (PubChem CID 161252841) has the molecular formula C205H210F10N8O12Zr3 and a molecular weight of 3441.63 g/mol. Its IUPAC name is carbanide;[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]-[(2R,4S)-4-[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]oxonio-1,1,1,5,5,5-hexafluoropentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-5-methyl-3-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]-[(2R,4S)-4-[4-fluoro-2-[2-hydroxy-5-methyl-4-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium.

Molecular Properties

Compound Namecarbanide;[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]-[(2R,4S)-4-[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]oxonio-1,1,1,5,5,5-hexafluoropentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-5-methyl-3-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]-[(2R,4S)-4-[4-fluoro-2-[2-hydroxy-5-methyl-4-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium
PubChem CID161252841
Molecular FormulaC205H210F10N8O12Zr3
Molecular Weight3441.63 g/mol
Exact Mass3435.30
IUPAC Namecarbanide;[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]-[(2R,4S)-4-[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]oxonio-1,1,1,5,5,5-hexafluoropentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-5-methyl-3-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]-[(2R,4S)-4-[4-fluoro-2-[2-hydroxy-5-methyl-4-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium
SMILESCc1cc(C)c(N(c2cc(O)c(-c3cc(F)ccc3[OH+][C@@H](C)C[C@@H](C)[OH+]c3ccc(F)cc3-c3cc(C)cc(N(c4c(C)cc(C)cc4C)c4cccc5ccc(C)nc45)c3O)cc2C)c2cccc3ccc(C)nc23)c(C)c1.Cc1ccc([OH+][C@@H](C[C@@H]([OH+]c2ccc(C)cc2-c2cc(C)c3ccc(-n4c5ccccc5c5ccccc54)cc3c2O)C(F)(F)F)C(F)(F)F)c(-c2cc(C)c3ccc(-n4c5ccccc5c5ccccc54)cc3c2O)c1.Cc1ccc2cccc(-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(-c5cccc6ccc(C)nc56)c4O)c3O)c2n1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr]
InChIInChI=1S/C69H66F2N4O4.C65H48F6N2O4.C65H72F2N2O4.6CH3.3Zr/c1-38-27-42(5)67(43(6)28-38)74(58-17-13-15-50-21-19-46(9)72-65(50)58)60-37-62(76)54(33-41(60)4)55-35-52(70)23-25-63(55)78-48(11)34-49(12)79-64-26-24-53(71)36-56(64)57-31-40(3)32-61(69(57)77)75(68-44(7)29-39(2)30-45(68)8)59-18-14-16-51-22-20-47(10)73-66(51)59;1-36-21-27-58(48(29-36)50-31-38(3)42-25-23-40(33-52(42)62(50)74)72-54-17-9-5-13-44(54)45-14-6-10-18-55(45)72)76-60(64(66,67)68)35-61(65(69,70)71)77-59-28-22-37(2)30-49(59)51-32-39(4)43-26-24-41(34-53(43)63(51)75)73-56-19-11-7-15-46(56)47-16-8-12-20-57(47)73;1-38-21-23-42-17-15-19-48(58(42)68-38)52-30-44(64(11,12)36-62(5,6)7)32-54(60(52)70)50-34-46(66)25-27-56(50)72-40(3)29-41(4)73-57-28-26-47(67)35-51(57)55-33-45(65(13,14)37-63(8,9)10)31-53(61(55)71)49-20-16-18-43-24-22-39(2)69-59(43)49;;;;;;;;;/h13-33,35-37,48-49,76-77H,34H2,1-12H3;5-34,60-61,74-75H,35H2,1-4H3;15-28,30-35,40-41,70-71H,29,36-37H2,1-14H3;6*1H3;;;/q;;;6*-1;;;/p+6/t48-,49+;60-,61+;40-,41+;;;;;;;;;/m0.........../s1
InChIKeyWFKQDIOAXDQXGN-WOCYDJAXSA-T
XLogP56.01
TPSA266.08 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms238
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003441.63
LogP ≤ 556.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze carbanide;[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]-[(2R,4S)-4-[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]oxonio-1,1,1,5,5,5-hexafluoropentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-5-methyl-3-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]-[(2R,4S)-4-[4-fluoro-2-[2-hydroxy-5-methyl-4-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]-[(2R,4S)-4-[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]oxonio-1,1,1,5,5,5-hexafluoropentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-5-methyl-3-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]-[(2R,4S)-4-[4-fluoro-2-[2-hydroxy-5-methyl-4-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium?
The IUPAC name of carbanide;[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]-[(2R,4S)-4-[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]oxonio-1,1,1,5,5,5-hexafluoropentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-5-methyl-3-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]-[(2R,4S)-4-[4-fluoro-2-[2-hydroxy-5-methyl-4-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium (CID 161252841) is carbanide;[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]-[(2R,4S)-4-[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]oxonio-1,1,1,5,5,5-hexafluoropentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-5-methyl-3-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]-[(2R,4S)-4-[4-fluoro-2-[2-hydroxy-5-methyl-4-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium.
What is the SMILES notation for carbanide;[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]-[(2R,4S)-4-[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]oxonio-1,1,1,5,5,5-hexafluoropentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-5-methyl-3-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]-[(2R,4S)-4-[4-fluoro-2-[2-hydroxy-5-methyl-4-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium?
The canonical SMILES for carbanide;[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]-[(2R,4S)-4-[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]oxonio-1,1,1,5,5,5-hexafluoropentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-5-methyl-3-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]-[(2R,4S)-4-[4-fluoro-2-[2-hydroxy-5-methyl-4-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium is Cc1cc(C)c(N(c2cc(O)c(-c3cc(F)ccc3[OH+][C@@H](C)C[C@@H](C)[OH+]c3ccc(F)cc3-c3cc(C)cc(N(c4c(C)cc(C)cc4C)c4cccc5ccc(C)nc45)c3O)cc2C)c2cccc3ccc(C)nc23)c(C)c1.Cc1ccc([OH+][C@@H](C[C@@H]([OH+]c2ccc(C)cc2-c2cc(C)c3ccc(-n4c5ccccc5c5ccccc54)cc3c2O)C(F)(F)F)C(F)(F)F)c(-c2cc(C)c3ccc(-n4c5ccccc5c5ccccc54)cc3c2O)c1.Cc1ccc2cccc(-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(-c5cccc6ccc(C)nc56)c4O)c3O)c2n1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].[Zr].[Zr].
What is the InChIKey of carbanide;[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]-[(2R,4S)-4-[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]oxonio-1,1,1,5,5,5-hexafluoropentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-5-methyl-3-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]-[(2R,4S)-4-[4-fluoro-2-[2-hydroxy-5-methyl-4-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium?
The InChIKey is WFKQDIOAXDQXGN-WOCYDJAXSA-T. The full InChI is InChI=1S/C69H66F2N4O4.C65H48F6N2O4.C65H72F2N2O4.6CH3.3Zr/c1-38-27-42(5)67(43(6)28-38)74(58-17-13-15-50-21-19-46(9)72-65(50)58)60-37-62(76)54(33-41(60)4)55-35-52(70)23-25-63(55)78-48(11)34-49(12)79-64-26-24-53(71)36-56(64)57-31-40(3)32-61(69(57)77)75(68-44(7)29-39(2)30-45(68)8)59-18-14-16-51-22-20-47(10)73-66(51)59;1-36-21-27-58(48(29-36)50-31-38(3)42-25-23-40(33-52(42)62(50)74)72-54-17-9-5-13-44(54)45-14-6-10-18-55(45)72)76-60(64(66,67)68)35-61(65(69,70)71)77-59-28-22-37(2)30-49(59)51-32-39(4)43-26-24-41(34-53(43)63(51)75)73-56-19-11-7-15-46(56)47-16-8-12-20-57(47)73;1-38-21-23-42-17-15-19-48(58(42)68-38)52-30-44(64(11,12)36-62(5,6)7)32-54(60(52)70)50-34-46(66)25-27-56(50)72-40(3)29-41(4)73-57-28-26-47(67)35-51(57)55-33-45(65(13,14)37-63(8,9)10)31-53(61(55)71)49-20-16-18-43-24-22-39(2)69-59(43)49;;;;;;;;;/h13-33,35-37,48-49,76-77H,34H2,1-12H3;5-34,60-61,74-75H,35H2,1-4H3;15-28,30-35,40-41,70-71H,29,36-37H2,1-14H3;6*1H3;;;/q;;;6*-1;;;/p+6/t48-,49+;60-,61+;40-,41+;;;;;;;;;/m0.........../s1.
What are the key properties of carbanide;[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]-[(2R,4S)-4-[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]oxonio-1,1,1,5,5,5-hexafluoropentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-5-methyl-3-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]-[(2R,4S)-4-[4-fluoro-2-[2-hydroxy-5-methyl-4-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium?
carbanide;[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]-[(2R,4S)-4-[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]oxonio-1,1,1,5,5,5-hexafluoropentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-5-methyl-3-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]-[(2R,4S)-4-[4-fluoro-2-[2-hydroxy-5-methyl-4-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium has a molecular weight of 3441.63 g/mol, XLogP of 56.01, 38 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]-[(2R,4S)-4-[2-(7-carbazol-9-yl-1-hydroxy-4-methylnaphthalen-2-yl)-4-methylphenyl]oxonio-1,1,1,5,5,5-hexafluoropentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[(2S,4R)-4-[4-fluoro-2-[2-hydroxy-3-(2-methylquinolin-8-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;[4-fluoro-2-[2-hydroxy-5-methyl-3-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]-[(2R,4S)-4-[4-fluoro-2-[2-hydroxy-5-methyl-4-(2,4,6-trimethyl-N-(2-methylquinolin-8-yl)anilino)phenyl]phenyl]oxoniopentan-2-yl]oxidanium;zirconium is sourced from PubChem (CID 161252841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).