1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;3-bromo-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;2-chloro-3-(3-methoxy-2-pyridinyl)pyridine;(2-chloro-3-pyridinyl)boronic acid;hydroxylamine;iodobenzene;methanol;methyl formate;3-methyl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-(2-nitrophenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;6,12,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),16,18,20-undecaene;2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C116H86BBr3Cl2IN27O12 — CID 161378735

About 1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;3-bromo-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;2-chloro-3-(3-methoxy-2-pyridinyl)pyridine;(2-chloro-3-pyridinyl)boronic acid;hydroxylamine;iodobenzene;methanol;methyl formate;3-methyl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-(2-nitrophenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;6,12,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),16,18,20-undecaene;2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;3-bromo-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;2-chloro-3-(3-methoxy-2-pyridinyl)pyridine;(2-chloro-3-pyridinyl)boronic acid;hydroxylamine;iodobenzene;methanol;methyl formate;3-methyl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-(2-nitrophenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;6,12,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),16,18,20-undecaene;2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 161378735) has the molecular formula C116H86BBr3Cl2IN27O12 and a molecular weight of 2498.47 g/mol. Its IUPAC name is 1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;3-bromo-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;2-chloro-3-(3-methoxy-2-pyridinyl)pyridine;(2-chloro-3-pyridinyl)boronic acid;hydroxylamine;iodobenzene;methanol;methyl formate;3-methyl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-(2-nitrophenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;6,12,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),16,18,20-undecaene;2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

• Compound Name: 1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;3-bromo-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;2-chloro-3-(3-methoxy-2-pyridinyl)pyridine;(2-chloro-3-pyridinyl)boronic acid;hydroxylamine;iodobenzene;methanol;methyl formate;3-methyl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-(2-nitrophenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;6,12,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),16,18,20-undecaene;2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• PubChem CID: 161378735
• Molecular Formula: C116H86BBr3Cl2IN27O12
• Molecular Weight: 2498.47 g/mol
• Exact Mass: 2493.30
• IUPAC Name: 1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;3-bromo-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;2-chloro-3-(3-methoxy-2-pyridinyl)pyridine;(2-chloro-3-pyridinyl)boronic acid;hydroxylamine;iodobenzene;methanol;methyl formate;3-methyl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-(2-nitrophenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;6,12,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),16,18,20-undecaene;2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• SMILES: Brc1cnc2c3cccnc3c3cccnc3n12.CO.COC=O.COc1cccnc1-c1cccnc1Cl.Cc1cnc2c3cccnc3c3cccnc3n12.Ic1ccccc1.NO.O=Cc1cccnc1Br.O=[N+]([O-])c1ccccc1-c1cnc2c3cccnc3c3cccnc3n12.O=[N+]([O-])c1ccccc1Br.OB(O)c1cccnc1Cl.c1ccc2c(c1)Cc1nc3c4cccnc4c4cccnc4n3c1-2.c1cnc2c(c1)c1ncccc1c1nccn21
• InChI: InChI=1S/C20H12N4.C19H11N5O2.C14H10N4.C13H7BrN4.C13H8N4.C11H9ClN2O.C6H4BrNO2.C6H4BrNO.C6H5I.C5H5BClNO2.C2H4O2.CH4O.H3NO/c1-2-6-13-12(5-1)11-16-18(13)24-19-14(7-4-10-22-19)17-15(20(24)23-16)8-3-9-21-17;25-24(26)15-8-2-1-5-12(15)16-11-22-19-14-6-3-9-20-17(14)13-7-4-10-21-18(13)23(16)19;1-9-8-17-14-11-4-2-6-15-12(11)10-5-3-7-16-13(10)18(9)14;14-10-7-17-13-9-3-1-5-15-11(9)8-4-2-6-16-12(8)18(10)13;1-3-10-11(14-5-1)9-4-2-6-15-12(9)17-8-7-16-13(10)17;1-15-9-5-3-6-13-10(9)8-4-2-7-14-11(8)12;7-5-3-1-2-4-6(5)8(9)10;7-6-5(4-9)2-1-3-8-6;7-6-4-2-1-3-5-6;7-5-4(6(9)10)2-1-3-8-5;1-4-2-3;2*1-2/h1-10H,11H2;1-11H;2-8H,1H3;1-7H;1-8H;2-7H,1H3;1-4H;1-4H;1-5H;1-3,9-10H;2H,1H3;2H,1H3;2H,1H2
• InChIKey: VRKUSMKGDDYZKB-UHFFFAOYSA-N
• XLogP: 23.63
• TPSA: 512.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 8
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2498.47
LogP ≤ 5	23.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;3-bromo-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;2-chloro-3-(3-methoxy-2-pyridinyl)pyridine;(2-chloro-3-pyridinyl)boronic acid;hydroxylamine;iodobenzene;methanol;methyl formate;3-methyl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-(2-nitrophenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;6,12,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),16,18,20-undecaene;2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The IUPAC name of 1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;3-bromo-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;2-chloro-3-(3-methoxy-2-pyridinyl)pyridine;(2-chloro-3-pyridinyl)boronic acid;hydroxylamine;iodobenzene;methanol;methyl formate;3-methyl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-(2-nitrophenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;6,12,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),16,18,20-undecaene;2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 161378735) is 1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;3-bromo-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;2-chloro-3-(3-methoxy-2-pyridinyl)pyridine;(2-chloro-3-pyridinyl)boronic acid;hydroxylamine;iodobenzene;methanol;methyl formate;3-methyl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-(2-nitrophenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;6,12,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),16,18,20-undecaene;2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

What is the SMILES notation for 1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;3-bromo-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;2-chloro-3-(3-methoxy-2-pyridinyl)pyridine;(2-chloro-3-pyridinyl)boronic acid;hydroxylamine;iodobenzene;methanol;methyl formate;3-methyl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-(2-nitrophenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;6,12,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),16,18,20-undecaene;2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The canonical SMILES for 1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;3-bromo-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;2-chloro-3-(3-methoxy-2-pyridinyl)pyridine;(2-chloro-3-pyridinyl)boronic acid;hydroxylamine;iodobenzene;methanol;methyl formate;3-methyl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-(2-nitrophenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;6,12,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),16,18,20-undecaene;2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is Brc1cnc2c3cccnc3c3cccnc3n12.CO.COC=O.COc1cccnc1-c1cccnc1Cl.Cc1cnc2c3cccnc3c3cccnc3n12.Ic1ccccc1.NO.O=Cc1cccnc1Br.O=[N+]([O-])c1ccccc1-c1cnc2c3cccnc3c3cccnc3n12.O=[N+]([O-])c1ccccc1Br.OB(O)c1cccnc1Cl.c1ccc2c(c1)Cc1nc3c4cccnc4c4cccnc4n3c1-2.c1cnc2c(c1)c1ncccc1c1nccn21.

What is the InChIKey of 1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;3-bromo-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;2-chloro-3-(3-methoxy-2-pyridinyl)pyridine;(2-chloro-3-pyridinyl)boronic acid;hydroxylamine;iodobenzene;methanol;methyl formate;3-methyl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-(2-nitrophenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;6,12,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),16,18,20-undecaene;2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The InChIKey is VRKUSMKGDDYZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4.C19H11N5O2.C14H10N4.C13H7BrN4.C13H8N4.C11H9ClN2O.C6H4BrNO2.C6H4BrNO.C6H5I.C5H5BClNO2.C2H4O2.CH4O.H3NO/c1-2-6-13-12(5-1)11-16-18(13)24-19-14(7-4-10-22-19)17-15(20(24)23-16)8-3-9-21-17;25-24(26)15-8-2-1-5-12(15)16-11-22-19-14-6-3-9-20-17(14)13-7-4-10-21-18(13)23(16)19;1-9-8-17-14-11-4-2-6-15-12(11)10-5-3-7-16-13(10)18(9)14;14-10-7-17-13-9-3-1-5-15-11(9)8-4-2-6-16-12(8)18(10)13;1-3-10-11(14-5-1)9-4-2-6-15-12(9)17-8-7-16-13(10)17;1-15-9-5-3-6-13-10(9)8-4-2-7-14-11(8)12;7-5-3-1-2-4-6(5)8(9)10;7-6-5(4-9)2-1-3-8-6;7-6-4-2-1-3-5-6;7-5-4(6(9)10)2-1-3-8-5;1-4-2-3;2*1-2/h1-10H,11H2;1-11H;2-8H,1H3;1-7H;1-8H;2-7H,1H3;1-4H;1-4H;1-5H;1-3,9-10H;2H,1H3;2H,1H3;2H,1H2.

What are the key properties of 1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;3-bromo-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;2-chloro-3-(3-methoxy-2-pyridinyl)pyridine;(2-chloro-3-pyridinyl)boronic acid;hydroxylamine;iodobenzene;methanol;methyl formate;3-methyl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-(2-nitrophenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;6,12,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),16,18,20-undecaene;2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;3-bromo-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;2-chloro-3-(3-methoxy-2-pyridinyl)pyridine;(2-chloro-3-pyridinyl)boronic acid;hydroxylamine;iodobenzene;methanol;methyl formate;3-methyl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-(2-nitrophenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;6,12,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),16,18,20-undecaene;2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 2498.47 g/mol, XLogP of 23.63, 8 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;3-bromo-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;2-chloro-3-(3-methoxy-2-pyridinyl)pyridine;(2-chloro-3-pyridinyl)boronic acid;hydroxylamine;iodobenzene;methanol;methyl formate;3-methyl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-(2-nitrophenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;6,12,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),16,18,20-undecaene;2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 161378735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).