bis(3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid);deuterioethane;methyl 3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;tribromoborane

C96H86BBr3Cl3N21O9 — CID 161005594

About bis(3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid);deuterioethane;methyl 3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;tribromoborane

bis(3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid);deuterioethane;methyl 3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;tribromoborane (PubChem CID 161005594) has the molecular formula C96H86BBr3Cl3N21O9 and a molecular weight of 2035.77 g/mol. Its IUPAC name is bis(3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid);deuterioethane;methyl 3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;tribromoborane.

Molecular Properties

• Compound Name: bis(3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid);deuterioethane;methyl 3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;tribromoborane
• PubChem CID: 161005594
• Molecular Formula: C96H86BBr3Cl3N21O9
• Molecular Weight: 2035.77 g/mol
• Exact Mass: 2030.37
• IUPAC Name: bis(3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid);deuterioethane;methyl 3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;tribromoborane
• SMILES: BrB(Br)Br.COC(=O)c1cccc(-c2cnc([C@@H]3[C@H](c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c1.O=C(O)c1cccc(-c2cnc([C@@H]3[C@H](c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c1.O=C(O)c1cccc(-c2cnc([C@@H]3[C@H](c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c1.[2H]CC
• InChI: InChI=1S/C32H28ClN7O3.2C31H26ClN7O3.C2H6.BBr3/c1-43-32(42)24-10-5-9-22(17-24)27-19-34-31(36-27)30-26(21-7-3-2-4-8-21)11-6-16-39(30)29(41)15-12-23-18-25(33)13-14-28(23)40-20-35-37-38-40;2*32-24-12-13-27(39-19-34-36-37-39)22(17-24)11-14-28(40)38-15-5-10-25(20-6-2-1-3-7-20)29(38)30-33-18-26(35-30)21-8-4-9-23(16-21)31(41)42;1-2;2-1(3)4/h2-5,7-10,12-15,17-20,26,30H,6,11,16H2,1H3,(H,34,36);2*1-4,6-9,11-14,16-19,25,29H,5,10,15H2,(H,33,35)(H,41,42);1-2H3;/b15-12+;2*14-11+;;/t26-,30-;2*25-,29-;;/m000../s1/i;;;1D
• InChIKey: TWLONQQUXNKARK-MWSWPADNSA-N
• XLogP: 19.96
• TPSA: 378.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2035.77
LogP ≤ 5	19.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid);deuterioethane;methyl 3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;tribromoborane?

The IUPAC name of bis(3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid);deuterioethane;methyl 3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;tribromoborane (CID 161005594) is bis(3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid);deuterioethane;methyl 3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;tribromoborane.

What is the SMILES notation for bis(3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid);deuterioethane;methyl 3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;tribromoborane?

The canonical SMILES for bis(3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid);deuterioethane;methyl 3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;tribromoborane is BrB(Br)Br.COC(=O)c1cccc(-c2cnc([C@@H]3[C@H](c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c1.O=C(O)c1cccc(-c2cnc([C@@H]3[C@H](c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c1.O=C(O)c1cccc(-c2cnc([C@@H]3[C@H](c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c1.[2H]CC.

What is the InChIKey of bis(3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid);deuterioethane;methyl 3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;tribromoborane?

The InChIKey is TWLONQQUXNKARK-MWSWPADNSA-N. The full InChI is InChI=1S/C32H28ClN7O3.2C31H26ClN7O3.C2H6.BBr3/c1-43-32(42)24-10-5-9-22(17-24)27-19-34-31(36-27)30-26(21-7-3-2-4-8-21)11-6-16-39(30)29(41)15-12-23-18-25(33)13-14-28(23)40-20-35-37-38-40;2*32-24-12-13-27(39-19-34-36-37-39)22(17-24)11-14-28(40)38-15-5-10-25(20-6-2-1-3-7-20)29(38)30-33-18-26(35-30)21-8-4-9-23(16-21)31(41)42;1-2;2-1(3)4/h2-5,7-10,12-15,17-20,26,30H,6,11,16H2,1H3,(H,34,36);2*1-4,6-9,11-14,16-19,25,29H,5,10,15H2,(H,33,35)(H,41,42);1-2H3;/b15-12+;2*14-11+;;/t26-,30-;2*25-,29-;;/m000../s1/i;;;1D;.

What are the key properties of bis(3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid);deuterioethane;methyl 3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;tribromoborane?

bis(3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid);deuterioethane;methyl 3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;tribromoborane has a molecular weight of 2035.77 g/mol, XLogP of 19.96, 21 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid);deuterioethane;methyl 3-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;tribromoborane is sourced from PubChem (CID 161005594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).