5-(4-bromophenyl)-2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazole;tert-butyl (2S)-2-[6-[4-[4-[2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S,3R,6S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,6-dimethylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)

C212H241BBrN19O16P4Pd — CID 158419266

IUPAC5-(4-bromophenyl)-2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazole;tert-butyl (2S)-2-[6-[4-[4-[2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S,3R,6S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,6-dimethylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)
SMILESC.C.CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6[C@H](C)CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.C[C@H]1CC[C@@H](C)[C@@H](c2ncc(-c3ccc(-c4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)OC(C)(C)C)[nH]c6c5)cc4)cc3)[nH]2)C1.C[C@H]1CC[C@@H](C)[C@@H](c2ncc(-c3ccc(Br)cc3)[nH]2)C1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C47H58N8O6.C39H45N5O2.C28H36BN3O4.4C18H15P.C17H21BrN2.C7H13NO4.2CH4.Pd/c1-26(2)39(52-46(58)60-7)44(56)54-23-9-10-38(54)42-49-35-22-21-34(24-36(35)50-42)32-15-13-30(14-16-32)31-17-19-33(20-18-31)37-25-48-43(51-37)41-28(5)11-12-29(6)55(41)45(57)40(27(3)4)53-47(59)61-8;1-24-8-9-25(2)31(21-24)36-40-23-34(43-36)29-16-14-27(15-17-29)26-10-12-28(13-11-26)30-18-19-32-33(22-30)42-37(41-32)35-7-6-20-44(35)38(45)46-39(3,4)5;1-26(2,3)34-25(33)32-16-8-9-23(32)24-30-21-15-12-19(17-22(21)31-24)18-10-13-20(14-11-18)29-35-27(4,5)28(6,7)36-29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-3-4-12(2)15(9-11)17-19-10-16(20-17)13-5-7-14(18)8-6-13;1-4(2)5(6(9)10)8-7(11)12-3;;;/h13-22,24-29,38-41H,9-12,23H2,1-8H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59);10-19,22-25,31,35H,6-9,20-21H2,1-5H3,(H,40,43)(H,41,42);10-15,17,23H,8-9,16H2,1-7H3,(H,30,31);4*1-15H;5-8,10-12,15H,3-4,9H2,1-2H3,(H,19,20);4-5H,1-3H3,(H,8,11)(H,9,10);2*1H4;/t28-,29+,38+,39+,40+,41+;24-,25+,31-,35-;;;;;;11-,12+,15-;5-;;;/m10.....00.../s1
InChIKeyHAHCFAHMQDLBDW-APIKNNGCSA-N
MW3632.41 g/mol
LogP44.78
Rot. Bonds36

About 5-(4-bromophenyl)-2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazole;tert-butyl (2S)-2-[6-[4-[4-[2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S,3R,6S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,6-dimethylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)

5-(4-bromophenyl)-2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazole;tert-butyl (2S)-2-[6-[4-[4-[2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S,3R,6S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,6-dimethylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) (PubChem CID 158419266) has the molecular formula C212H241BBrN19O16P4Pd and a molecular weight of 3632.41 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazole;tert-butyl (2S)-2-[6-[4-[4-[2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S,3R,6S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,6-dimethylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name5-(4-bromophenyl)-2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazole;tert-butyl (2S)-2-[6-[4-[4-[2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S,3R,6S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,6-dimethylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)
PubChem CID158419266
Molecular FormulaC212H241BBrN19O16P4Pd
Molecular Weight3632.41 g/mol
Exact Mass3628.59
IUPAC Name5-(4-bromophenyl)-2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazole;tert-butyl (2S)-2-[6-[4-[4-[2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S,3R,6S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,6-dimethylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)
SMILESC.C.CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6[C@H](C)CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.C[C@H]1CC[C@@H](C)[C@@H](c2ncc(-c3ccc(-c4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)OC(C)(C)C)[nH]c6c5)cc4)cc3)[nH]2)C1.C[C@H]1CC[C@@H](C)[C@@H](c2ncc(-c3ccc(Br)cc3)[nH]2)C1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C47H58N8O6.C39H45N5O2.C28H36BN3O4.4C18H15P.C17H21BrN2.C7H13NO4.2CH4.Pd/c1-26(2)39(52-46(58)60-7)44(56)54-23-9-10-38(54)42-49-35-22-21-34(24-36(35)50-42)32-15-13-30(14-16-32)31-17-19-33(20-18-31)37-25-48-43(51-37)41-28(5)11-12-29(6)55(41)45(57)40(27(3)4)53-47(59)61-8;1-24-8-9-25(2)31(21-24)36-40-23-34(43-36)29-16-14-27(15-17-29)26-10-12-28(13-11-26)30-18-19-32-33(22-30)42-37(41-32)35-7-6-20-44(35)38(45)46-39(3,4)5;1-26(2,3)34-25(33)32-16-8-9-23(32)24-30-21-15-12-19(17-22(21)31-24)18-10-13-20(14-11-18)29-35-27(4,5)28(6,7)36-29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-3-4-12(2)15(9-11)17-19-10-16(20-17)13-5-7-14(18)8-6-13;1-4(2)5(6(9)10)8-7(11)12-3;;;/h13-22,24-29,38-41H,9-12,23H2,1-8H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59);10-19,22-25,31,35H,6-9,20-21H2,1-5H3,(H,40,43)(H,41,42);10-15,17,23H,8-9,16H2,1-7H3,(H,30,31);4*1-15H;5-8,10-12,15H,3-4,9H2,1-2H3,(H,19,20);4-5H,1-3H3,(H,8,11)(H,9,10);2*1H4;/t28-,29+,38+,39+,40+,41+;24-,25+,31-,35-;;;;;;11-,12+,15-;5-;;;/m10.....00.../s1
InChIKeyHAHCFAHMQDLBDW-APIKNNGCSA-N
XLogP44.78
TPSA442.53 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds36
Heavy Atoms254
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003632.41
LogP ≤ 544.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Analyze 5-(4-bromophenyl)-2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazole;tert-butyl (2S)-2-[6-[4-[4-[2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S,3R,6S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,6-dimethylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazole;tert-butyl (2S)-2-[6-[4-[4-[2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S,3R,6S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,6-dimethylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 5-(4-bromophenyl)-2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazole;tert-butyl (2S)-2-[6-[4-[4-[2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S,3R,6S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,6-dimethylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) (CID 158419266) is 5-(4-bromophenyl)-2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazole;tert-butyl (2S)-2-[6-[4-[4-[2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S,3R,6S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,6-dimethylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 5-(4-bromophenyl)-2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazole;tert-butyl (2S)-2-[6-[4-[4-[2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S,3R,6S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,6-dimethylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 5-(4-bromophenyl)-2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazole;tert-butyl (2S)-2-[6-[4-[4-[2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S,3R,6S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,6-dimethylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) is C.C.CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6[C@H](C)CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.C[C@H]1CC[C@@H](C)[C@@H](c2ncc(-c3ccc(-c4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)OC(C)(C)C)[nH]c6c5)cc4)cc3)[nH]2)C1.C[C@H]1CC[C@@H](C)[C@@H](c2ncc(-c3ccc(Br)cc3)[nH]2)C1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazole;tert-butyl (2S)-2-[6-[4-[4-[2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S,3R,6S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,6-dimethylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)?
The InChIKey is HAHCFAHMQDLBDW-APIKNNGCSA-N. The full InChI is InChI=1S/C47H58N8O6.C39H45N5O2.C28H36BN3O4.4C18H15P.C17H21BrN2.C7H13NO4.2CH4.Pd/c1-26(2)39(52-46(58)60-7)44(56)54-23-9-10-38(54)42-49-35-22-21-34(24-36(35)50-42)32-15-13-30(14-16-32)31-17-19-33(20-18-31)37-25-48-43(51-37)41-28(5)11-12-29(6)55(41)45(57)40(27(3)4)53-47(59)61-8;1-24-8-9-25(2)31(21-24)36-40-23-34(43-36)29-16-14-27(15-17-29)26-10-12-28(13-11-26)30-18-19-32-33(22-30)42-37(41-32)35-7-6-20-44(35)38(45)46-39(3,4)5;1-26(2,3)34-25(33)32-16-8-9-23(32)24-30-21-15-12-19(17-22(21)31-24)18-10-13-20(14-11-18)29-35-27(4,5)28(6,7)36-29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-3-4-12(2)15(9-11)17-19-10-16(20-17)13-5-7-14(18)8-6-13;1-4(2)5(6(9)10)8-7(11)12-3;;;/h13-22,24-29,38-41H,9-12,23H2,1-8H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59);10-19,22-25,31,35H,6-9,20-21H2,1-5H3,(H,40,43)(H,41,42);10-15,17,23H,8-9,16H2,1-7H3,(H,30,31);4*1-15H;5-8,10-12,15H,3-4,9H2,1-2H3,(H,19,20);4-5H,1-3H3,(H,8,11)(H,9,10);2*1H4;/t28-,29+,38+,39+,40+,41+;24-,25+,31-,35-;;;;;;11-,12+,15-;5-;;;/m10.....00.../s1.
What are the key properties of 5-(4-bromophenyl)-2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazole;tert-butyl (2S)-2-[6-[4-[4-[2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S,3R,6S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,6-dimethylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)?
5-(4-bromophenyl)-2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazole;tert-butyl (2S)-2-[6-[4-[4-[2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S,3R,6S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,6-dimethylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) has a molecular weight of 3632.41 g/mol, XLogP of 44.78, 36 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazole;tert-butyl (2S)-2-[6-[4-[4-[2-[(1S,2R,5S)-2,5-dimethylcyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S,3R,6S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,6-dimethylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158419266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).