2,5-bis(4-bromophenyl)-1-deuteriopyrrolidine;tert-butyl 2-[5-[4-[1-deuterio-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-deuterio-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine;methane

C87H117B2Br2N9O8 — CID 158074372

About 2,5-bis(4-bromophenyl)-1-deuteriopyrrolidine;tert-butyl 2-[5-[4-[1-deuterio-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-deuterio-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine;methane

2,5-bis(4-bromophenyl)-1-deuteriopyrrolidine;tert-butyl 2-[5-[4-[1-deuterio-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-deuterio-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine;methane (PubChem CID 158074372) has the molecular formula C87H117B2Br2N9O8 and a molecular weight of 1601.40 g/mol. Its IUPAC name is 2,5-bis(4-bromophenyl)-1-deuteriopyrrolidine;tert-butyl 2-[5-[4-[1-deuterio-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-deuterio-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine;methane.

Molecular Properties

• Compound Name: 2,5-bis(4-bromophenyl)-1-deuteriopyrrolidine;tert-butyl 2-[5-[4-[1-deuterio-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-deuterio-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine;methane
• PubChem CID: 158074372
• Molecular Formula: C87H117B2Br2N9O8
• Molecular Weight: 1601.40 g/mol
• Exact Mass: 1598.78
• IUPAC Name: 2,5-bis(4-bromophenyl)-1-deuteriopyrrolidine;tert-butyl 2-[5-[4-[1-deuterio-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-deuterio-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine;methane
• SMILES: C.C.C.[2H]N1C(c2ccc(-c3cnc(C4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)CCC1c1ccc(-c2cnc(C3CCCN3C(=O)OC(C)(C)C)[nH]2)cc1.[2H]N1C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCC1c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.[2H]N1C(c2ccc(Br)cc2)CCC1c1ccc(Br)cc1
• InChI: InChI=1S/C40H51N7O4.C28H39B2NO4.C16H15Br2N.3CH4/c1-39(2,3)50-37(48)46-21-7-9-33(46)35-41-23-31(44-35)27-15-11-25(12-16-27)29-19-20-30(43-29)26-13-17-28(18-14-26)32-24-42-36(45-32)34-10-8-22-47(34)38(49)51-40(4,5)6;1-25(2)26(3,4)33-29(32-25)21-13-9-19(10-14-21)23-17-18-24(31-23)20-11-15-22(16-12-20)30-34-27(5,6)28(7,8)35-30;17-13-5-1-11(2-6-13)15-9-10-16(19-15)12-3-7-14(18)8-4-12;;;/h11-18,23-24,29-30,33-34,43H,7-10,19-22H2,1-6H3,(H,41,44)(H,42,45);9-16,23-24,31H,17-18H2,1-8H3;1-8,15-16,19H,9-10H2;3*1H4/i/hD3
• InChIKey: FMEOIBVALNCMIR-ZRLBSURWSA-N
• XLogP: 20.51
• TPSA: 189.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1601.40
LogP ≤ 5	20.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-bromophenyl)-1-deuteriopyrrolidine;tert-butyl 2-[5-[4-[1-deuterio-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-deuterio-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine;methane?

The IUPAC name of 2,5-bis(4-bromophenyl)-1-deuteriopyrrolidine;tert-butyl 2-[5-[4-[1-deuterio-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-deuterio-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine;methane (CID 158074372) is 2,5-bis(4-bromophenyl)-1-deuteriopyrrolidine;tert-butyl 2-[5-[4-[1-deuterio-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-deuterio-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine;methane.

What is the SMILES notation for 2,5-bis(4-bromophenyl)-1-deuteriopyrrolidine;tert-butyl 2-[5-[4-[1-deuterio-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-deuterio-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine;methane?

The canonical SMILES for 2,5-bis(4-bromophenyl)-1-deuteriopyrrolidine;tert-butyl 2-[5-[4-[1-deuterio-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-deuterio-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine;methane is C.C.C.[2H]N1C(c2ccc(-c3cnc(C4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)CCC1c1ccc(-c2cnc(C3CCCN3C(=O)OC(C)(C)C)[nH]2)cc1.[2H]N1C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCC1c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.[2H]N1C(c2ccc(Br)cc2)CCC1c1ccc(Br)cc1.

What is the InChIKey of 2,5-bis(4-bromophenyl)-1-deuteriopyrrolidine;tert-butyl 2-[5-[4-[1-deuterio-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-deuterio-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine;methane?

The InChIKey is FMEOIBVALNCMIR-ZRLBSURWSA-N. The full InChI is InChI=1S/C40H51N7O4.C28H39B2NO4.C16H15Br2N.3CH4/c1-39(2,3)50-37(48)46-21-7-9-33(46)35-41-23-31(44-35)27-15-11-25(12-16-27)29-19-20-30(43-29)26-13-17-28(18-14-26)32-24-42-36(45-32)34-10-8-22-47(34)38(49)51-40(4,5)6;1-25(2)26(3,4)33-29(32-25)21-13-9-19(10-14-21)23-17-18-24(31-23)20-11-15-22(16-12-20)30-34-27(5,6)28(7,8)35-30;17-13-5-1-11(2-6-13)15-9-10-16(19-15)12-3-7-14(18)8-4-12;;;/h11-18,23-24,29-30,33-34,43H,7-10,19-22H2,1-6H3,(H,41,44)(H,42,45);9-16,23-24,31H,17-18H2,1-8H3;1-8,15-16,19H,9-10H2;3*1H4/i/hD3.

What are the key properties of 2,5-bis(4-bromophenyl)-1-deuteriopyrrolidine;tert-butyl 2-[5-[4-[1-deuterio-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-deuterio-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine;methane?

2,5-bis(4-bromophenyl)-1-deuteriopyrrolidine;tert-butyl 2-[5-[4-[1-deuterio-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-deuterio-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine;methane has a molecular weight of 1601.40 g/mol, XLogP of 20.51, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(4-bromophenyl)-1-deuteriopyrrolidine;tert-butyl 2-[5-[4-[1-deuterio-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-deuterio-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine;methane is sourced from PubChem (CID 158074372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).