6-bromo-1H-benzimidazole;tert-butyl 3-(3H-benzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate

C38H50BBrN6O6 — CID 159258771

IUPAC6-bromo-1H-benzimidazole;tert-butyl 3-(3H-benzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESBrc1ccc2nc[nH]c2c1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc3nc[nH]c3c2)C1
InChIInChI=1S/C16H19N3O2.C15H26BNO4.C7H5BrN2/c1-16(2,3)21-15(20)19-7-6-12(9-19)11-4-5-13-14(8-11)18-10-17-13;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;8-5-1-2-6-7(3-5)10-4-9-6/h4-6,8,10H,7,9H2,1-3H3,(H,17,18);8H,9-10H2,1-7H3;1-4H,(H,9,10)
InChIKeyKWFWKCYZTQDXPG-UHFFFAOYSA-N
MW777.57 g/mol
LogP8.32
Rot. Bonds2

About 6-bromo-1H-benzimidazole;tert-butyl 3-(3H-benzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate

6-bromo-1H-benzimidazole;tert-butyl 3-(3H-benzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 159258771) has the molecular formula C38H50BBrN6O6 and a molecular weight of 777.57 g/mol. Its IUPAC name is 6-bromo-1H-benzimidazole;tert-butyl 3-(3H-benzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Name6-bromo-1H-benzimidazole;tert-butyl 3-(3H-benzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID159258771
Molecular FormulaC38H50BBrN6O6
Molecular Weight777.57 g/mol
Exact Mass776.31
IUPAC Name6-bromo-1H-benzimidazole;tert-butyl 3-(3H-benzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESBrc1ccc2nc[nH]c2c1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc3nc[nH]c3c2)C1
InChIInChI=1S/C16H19N3O2.C15H26BNO4.C7H5BrN2/c1-16(2,3)21-15(20)19-7-6-12(9-19)11-4-5-13-14(8-11)18-10-17-13;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;8-5-1-2-6-7(3-5)10-4-9-6/h4-6,8,10H,7,9H2,1-3H3,(H,17,18);8H,9-10H2,1-7H3;1-4H,(H,9,10)
InChIKeyKWFWKCYZTQDXPG-UHFFFAOYSA-N
XLogP8.32
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.57
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[6-[1-deuterio-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58226540
(S)-tert-butyl 2-(6-(4-bromophenyl)-1H-benzo[d]imidazol-2-yl)pyrrolidine-1-carboxylate
CID 58384622
tert-butyl (2S)-2-[6-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59237078
tert-butyl (2S)-2-[6-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59450038
tert-butyl (2S)-2-[6-[(E)-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59470648
tert-butyl (2S)-2-[6-[(E)-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59470760
tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59481340
tert-butyl (2S)-2-[6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610722
(S)-tert-butyl 2-(6-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1Hbenzo[d]imidazol-2-yl)pyrrolidine-1-carboxylate
CID 59611198
tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611471
2-{6-[4'-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-biphenyl-4-yl]-1H-benzoimidazol-2-yl}-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 66620202
2-[2'-(1-Boc-pyrrolidin-2-yl)-3H,3'H-[5,5']bibenzoimidazolyl-2-yl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 66620798

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-benzimidazole;tert-butyl 3-(3H-benzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of 6-bromo-1H-benzimidazole;tert-butyl 3-(3H-benzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate (CID 159258771) is 6-bromo-1H-benzimidazole;tert-butyl 3-(3H-benzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for 6-bromo-1H-benzimidazole;tert-butyl 3-(3H-benzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for 6-bromo-1H-benzimidazole;tert-butyl 3-(3H-benzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate is Brc1ccc2nc[nH]c2c1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc3nc[nH]c3c2)C1.
What is the InChIKey of 6-bromo-1H-benzimidazole;tert-butyl 3-(3H-benzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is KWFWKCYZTQDXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2.C15H26BNO4.C7H5BrN2/c1-16(2,3)21-15(20)19-7-6-12(9-19)11-4-5-13-14(8-11)18-10-17-13;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;8-5-1-2-6-7(3-5)10-4-9-6/h4-6,8,10H,7,9H2,1-3H3,(H,17,18);8H,9-10H2,1-7H3;1-4H,(H,9,10).
What are the key properties of 6-bromo-1H-benzimidazole;tert-butyl 3-(3H-benzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?
6-bromo-1H-benzimidazole;tert-butyl 3-(3H-benzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 777.57 g/mol, XLogP of 8.32, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-benzimidazole;tert-butyl 3-(3H-benzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 159258771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).