acetonitrile;benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-fluoro-3-methoxyaniline;bis(N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride

C93H107B4BrClF3N8O18 — CID 161134060

About acetonitrile;benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-fluoro-3-methoxyaniline;bis(N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride

acetonitrile;benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-fluoro-3-methoxyaniline;bis(N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride (PubChem CID 161134060) has the molecular formula C93H107B4BrClF3N8O18 and a molecular weight of 1840.52 g/mol. Its IUPAC name is acetonitrile;benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-fluoro-3-methoxyaniline;bis(N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride.

Molecular Properties

• Compound Name: acetonitrile;benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-fluoro-3-methoxyaniline;bis(N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride
• PubChem CID: 161134060
• Molecular Formula: C93H107B4BrClF3N8O18
• Molecular Weight: 1840.52 g/mol
• Exact Mass: 1838.69
• IUPAC Name: acetonitrile;benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-fluoro-3-methoxyaniline;bis(N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride
• SMILES: CC#N.CC1(C)OB(c2ccc(C(=O)Cl)cc2)OC1(C)C.CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.COc1cccc(N)c1F.COc1cccc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1F.COc1cccc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1F.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2cnccn12
• InChI: InChI=1S/2C20H23BFNO4.C18H17BrN4O2.C13H16BClO3.C13H17BO4.C7H8FNO.C2H3N/c2*1-19(2)20(3,4)27-21(26-19)14-11-9-13(10-12-14)18(24)23-15-7-6-8-16(25-5)17(15)22;19-16-15-11-20-8-10-22(15)17(21-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13;2*1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;1-10-6-4-2-3-5(9)7(6)8;1-2-3/h2*6-12H,1-5H3,(H,23,24);1-3,5-6,8,10-11,14H,4,7,9,12H2;5-8H,1-4H3;5-8H,1-4H3,(H,15,16);2-4H,9H2,1H3;1H3/t;;14-;;;;/m..0..../s1
• InChIKey: UMOIZXYBLFCRBS-SNYZFRBESA-N
• XLogP: 16.73
• TPSA: 323.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1840.52
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-fluoro-3-methoxyaniline;bis(N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride?

The IUPAC name of acetonitrile;benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-fluoro-3-methoxyaniline;bis(N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride (CID 161134060) is acetonitrile;benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-fluoro-3-methoxyaniline;bis(N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride.

What is the SMILES notation for acetonitrile;benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-fluoro-3-methoxyaniline;bis(N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride?

The canonical SMILES for acetonitrile;benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-fluoro-3-methoxyaniline;bis(N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride is CC#N.CC1(C)OB(c2ccc(C(=O)Cl)cc2)OC1(C)C.CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.COc1cccc(N)c1F.COc1cccc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1F.COc1cccc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1F.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2cnccn12.

What is the InChIKey of acetonitrile;benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-fluoro-3-methoxyaniline;bis(N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride?

The InChIKey is UMOIZXYBLFCRBS-SNYZFRBESA-N. The full InChI is InChI=1S/2C20H23BFNO4.C18H17BrN4O2.C13H16BClO3.C13H17BO4.C7H8FNO.C2H3N/c2*1-19(2)20(3,4)27-21(26-19)14-11-9-13(10-12-14)18(24)23-15-7-6-8-16(25-5)17(15)22;19-16-15-11-20-8-10-22(15)17(21-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13;2*1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;1-10-6-4-2-3-5(9)7(6)8;1-2-3/h2*6-12H,1-5H3,(H,23,24);1-3,5-6,8,10-11,14H,4,7,9,12H2;5-8H,1-4H3;5-8H,1-4H3,(H,15,16);2-4H,9H2,1H3;1H3/t;;14-;;;;/m..0..../s1.

What are the key properties of acetonitrile;benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-fluoro-3-methoxyaniline;bis(N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride?

acetonitrile;benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-fluoro-3-methoxyaniline;bis(N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride has a molecular weight of 1840.52 g/mol, XLogP of 16.73, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-fluoro-3-methoxyaniline;bis(N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride is sourced from PubChem (CID 161134060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).