4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;palladium;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)

C141H152B3Br2N7O10P4Pd — CID 158269367

About 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;palladium;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)

4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;palladium;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) (PubChem CID 158269367) has the molecular formula C141H152B3Br2N7O10P4Pd and a molecular weight of 2527.37 g/mol. Its IUPAC name is 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;palladium;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;palladium;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
• PubChem CID: 158269367
• Molecular Formula: C141H152B3Br2N7O10P4Pd
• Molecular Weight: 2527.37 g/mol
• Exact Mass: 2523.82
• IUPAC Name: 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;palladium;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(Br)cc2C1.CC(C)(C)OC(=O)N1CC[C@@H](c2nc3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc3[nH]2)C1.CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)OC1(C)C.Nc1ccc(Br)cc1N.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C28H36BN3O4.C18H28B2O4.4C18H15P.C17H21BrN2O2.C6H7BrN2.Pd/c1-26(2,3)34-25(33)32-15-14-20(17-32)24-30-22-13-10-19(16-23(22)31-24)18-8-11-21(12-9-18)29-35-27(4,5)28(6,7)36-29;1-15(2)16(3,4)22-19(21-15)13-9-11-14(12-10-13)20-23-17(5,6)18(7,8)24-20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)22-16(21)20-8-4-5-15(20)14-10-11-9-12(18)6-7-13(11)19-14;7-4-1-2-5(8)6(9)3-4;/h8-13,16,20H,14-15,17H2,1-7H3,(H,30,31);9-12H,1-8H3;4*1-15H;6-7,9,15H,4-5,8,10H2,1-3H3;1-3H,8-9H2;/t20-;;;;;;15-;;/m1.....0../s1
• InChIKey: GIVILQBOBMUEIB-YDPSMRILSA-N
• XLogP: 27.41
• TPSA: 207.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2527.37
LogP ≤ 5	27.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;palladium;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?

The IUPAC name of 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;palladium;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) (CID 158269367) is 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;palladium;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane).

What is the SMILES notation for 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;palladium;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?

The canonical SMILES for 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;palladium;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) is CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(Br)cc2C1.CC(C)(C)OC(=O)N1CC[C@@H](c2nc3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc3[nH]2)C1.CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)OC1(C)C.Nc1ccc(Br)cc1N.[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 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;palladium;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?

The InChIKey is GIVILQBOBMUEIB-YDPSMRILSA-N. The full InChI is InChI=1S/C28H36BN3O4.C18H28B2O4.4C18H15P.C17H21BrN2O2.C6H7BrN2.Pd/c1-26(2,3)34-25(33)32-15-14-20(17-32)24-30-22-13-10-19(16-23(22)31-24)18-8-11-21(12-9-18)29-35-27(4,5)28(6,7)36-29;1-15(2)16(3,4)22-19(21-15)13-9-11-14(12-10-13)20-23-17(5,6)18(7,8)24-20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)22-16(21)20-8-4-5-15(20)14-10-11-9-12(18)6-7-13(11)19-14;7-4-1-2-5(8)6(9)3-4;/h8-13,16,20H,14-15,17H2,1-7H3,(H,30,31);9-12H,1-8H3;4*1-15H;6-7,9,15H,4-5,8,10H2,1-3H3;1-3H,8-9H2;/t20-;;;;;;15-;;/m1.....0../s1.

What are the key properties of 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;palladium;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?

4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;palladium;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) has a molecular weight of 2527.37 g/mol, XLogP of 27.41, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;palladium;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158269367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).