3-bromobenzonitrile;5-(3-bromophenyl)-2-methyltetrazole;5-(3-bromophenyl)-2H-tetrazole;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(2-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tetrazole)

C116H109B2Br3IN27O12S2 — CID 165046055

About 3-bromobenzonitrile;5-(3-bromophenyl)-2-methyltetrazole;5-(3-bromophenyl)-2H-tetrazole;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(2-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tetrazole)

3-bromobenzonitrile;5-(3-bromophenyl)-2-methyltetrazole;5-(3-bromophenyl)-2H-tetrazole;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(2-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tetrazole) (PubChem CID 165046055) has the molecular formula C116H109B2Br3IN27O12S2 and a molecular weight of 2525.70 g/mol. Its IUPAC name is 3-bromobenzonitrile;5-(3-bromophenyl)-2-methyltetrazole;5-(3-bromophenyl)-2H-tetrazole;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(2-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tetrazole).

Molecular Properties

• Compound Name: 3-bromobenzonitrile;5-(3-bromophenyl)-2-methyltetrazole;5-(3-bromophenyl)-2H-tetrazole;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(2-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tetrazole)
• PubChem CID: 165046055
• Molecular Formula: C116H109B2Br3IN27O12S2
• Molecular Weight: 2525.70 g/mol
• Exact Mass: 2521.50
• IUPAC Name: 3-bromobenzonitrile;5-(3-bromophenyl)-2-methyltetrazole;5-(3-bromophenyl)-2H-tetrazole;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(2-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tetrazole)
• SMILES: Brc1cccc(-c2nn[nH]n2)c1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3nnn(C)n3)c1)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.Cn1nnc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)n1.Cn1nnc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)n1.Cn1nnc(-c2cccc(Br)c2)n1.N#Cc1cccc(Br)c1
• InChI: InChI=1S/C37H31N7O4S.C29H24IN3O4S.2C14H19BN4O2.C8H7BrN4.C7H5BrN4.C7H4BrN/c1-42-40-35(39-41-42)29-18-12-17-28(21-29)33-22-31-32(37(45)48-2)23-38-36(34(31)44(33)49(46,47)30-19-10-5-11-20-30)43(24-26-13-6-3-7-14-26)25-27-15-8-4-9-16-27;1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-13(2)14(3,4)21-15(20-13)11-8-6-7-10(9-11)12-16-18-19(5)17-12;1-13-11-8(10-12-13)6-3-2-4-7(9)5-6;8-6-3-1-2-5(4-6)7-9-11-12-10-7;8-7-3-1-2-6(4-7)5-9/h3-23H,24-25H2,1-2H3;2-18H,19-20H2,1H3;2*6-9H,1-5H3;2-5H,1H3;1-4H,(H,9,10,11,12);1-4H
• InChIKey: OXJPQPVJHQKDFJ-UHFFFAOYSA-N
• XLogP: 19.94
• TPSA: 452.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 38
• Rotatable Bonds: 24
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2525.70
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromobenzonitrile;5-(3-bromophenyl)-2-methyltetrazole;5-(3-bromophenyl)-2H-tetrazole;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(2-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tetrazole)?

The IUPAC name of 3-bromobenzonitrile;5-(3-bromophenyl)-2-methyltetrazole;5-(3-bromophenyl)-2H-tetrazole;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(2-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tetrazole) (CID 165046055) is 3-bromobenzonitrile;5-(3-bromophenyl)-2-methyltetrazole;5-(3-bromophenyl)-2H-tetrazole;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(2-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tetrazole).

What is the SMILES notation for 3-bromobenzonitrile;5-(3-bromophenyl)-2-methyltetrazole;5-(3-bromophenyl)-2H-tetrazole;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(2-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tetrazole)?

The canonical SMILES for 3-bromobenzonitrile;5-(3-bromophenyl)-2-methyltetrazole;5-(3-bromophenyl)-2H-tetrazole;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(2-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tetrazole) is Brc1cccc(-c2nn[nH]n2)c1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3nnn(C)n3)c1)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.Cn1nnc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)n1.Cn1nnc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)n1.Cn1nnc(-c2cccc(Br)c2)n1.N#Cc1cccc(Br)c1.

What is the InChIKey of 3-bromobenzonitrile;5-(3-bromophenyl)-2-methyltetrazole;5-(3-bromophenyl)-2H-tetrazole;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(2-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tetrazole)?

The InChIKey is OXJPQPVJHQKDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N7O4S.C29H24IN3O4S.2C14H19BN4O2.C8H7BrN4.C7H5BrN4.C7H4BrN/c1-42-40-35(39-41-42)29-18-12-17-28(21-29)33-22-31-32(37(45)48-2)23-38-36(34(31)44(33)49(46,47)30-19-10-5-11-20-30)43(24-26-13-6-3-7-14-26)25-27-15-8-4-9-16-27;1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-13(2)14(3,4)21-15(20-13)11-8-6-7-10(9-11)12-16-18-19(5)17-12;1-13-11-8(10-12-13)6-3-2-4-7(9)5-6;8-6-3-1-2-5(4-6)7-9-11-12-10-7;8-7-3-1-2-6(4-7)5-9/h3-23H,24-25H2,1-2H3;2-18H,19-20H2,1H3;2*6-9H,1-5H3;2-5H,1H3;1-4H,(H,9,10,11,12);1-4H.

What are the key properties of 3-bromobenzonitrile;5-(3-bromophenyl)-2-methyltetrazole;5-(3-bromophenyl)-2H-tetrazole;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(2-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tetrazole)?

3-bromobenzonitrile;5-(3-bromophenyl)-2-methyltetrazole;5-(3-bromophenyl)-2H-tetrazole;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(2-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tetrazole) has a molecular weight of 2525.70 g/mol, XLogP of 19.94, 24 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromobenzonitrile;5-(3-bromophenyl)-2-methyltetrazole;5-(3-bromophenyl)-2H-tetrazole;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(2-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tetrazole) is sourced from PubChem (CID 165046055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).