4-bromo-1-(2,2-diethoxyethoxy)-2-nitrobenzene;4-bromo-2-nitrophenol;5-[[4-chloro-5-[[3-[3-[4-(2,2-diethoxyethoxy)-3-nitrophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-[3-nitro-4-(2-oxoethoxy)phenyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C96H86Br2Cl2N8O23 — CID 158413182

About 4-bromo-1-(2,2-diethoxyethoxy)-2-nitrobenzene;4-bromo-2-nitrophenol;5-[[4-chloro-5-[[3-[3-[4-(2,2-diethoxyethoxy)-3-nitrophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-[3-nitro-4-(2-oxoethoxy)phenyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

4-bromo-1-(2,2-diethoxyethoxy)-2-nitrobenzene;4-bromo-2-nitrophenol;5-[[4-chloro-5-[[3-[3-[4-(2,2-diethoxyethoxy)-3-nitrophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-[3-nitro-4-(2-oxoethoxy)phenyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 158413182) has the molecular formula C96H86Br2Cl2N8O23 and a molecular weight of 1950.49 g/mol. Its IUPAC name is 4-bromo-1-(2,2-diethoxyethoxy)-2-nitrobenzene;4-bromo-2-nitrophenol;5-[[4-chloro-5-[[3-[3-[4-(2,2-diethoxyethoxy)-3-nitrophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-[3-nitro-4-(2-oxoethoxy)phenyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-bromo-1-(2,2-diethoxyethoxy)-2-nitrobenzene;4-bromo-2-nitrophenol;5-[[4-chloro-5-[[3-[3-[4-(2,2-diethoxyethoxy)-3-nitrophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-[3-nitro-4-(2-oxoethoxy)phenyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 158413182
• Molecular Formula: C96H86Br2Cl2N8O23
• Molecular Weight: 1950.49 g/mol
• Exact Mass: 1946.35
• IUPAC Name: 4-bromo-1-(2,2-diethoxyethoxy)-2-nitrobenzene;4-bromo-2-nitrophenol;5-[[4-chloro-5-[[3-[3-[4-(2,2-diethoxyethoxy)-3-nitrophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-[3-nitro-4-(2-oxoethoxy)phenyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: CCOC(COc1ccc(-c2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(C=O)cc4Cl)c3C)c2C)cc1[N+](=O)[O-])OCC.CCOC(COc1ccc(Br)cc1[N+](=O)[O-])OCC.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(-c2ccc(OCC=O)c([N+](=O)[O-])c2)c1C.O=[N+]([O-])c1cc(Br)ccc1O
• InChI: InChI=1S/C41H38ClN3O8.C37H28ClN3O7.C12H16BrNO5.C6H4BrNO3/c1-5-49-41(50-6-2)25-53-38-14-13-30(17-37(38)45(47)48)33-10-8-12-35(27(33)4)34-11-7-9-31(26(34)3)24-52-40-18-39(32(22-46)16-36(40)42)51-23-29-15-28(19-43)20-44-21-29;1-23-28(22-48-37-16-36(29(20-43)14-33(37)38)47-21-26-13-25(17-39)18-40-19-26)5-3-7-31(23)32-8-4-6-30(24(32)2)27-9-10-35(46-12-11-42)34(15-27)41(44)45;1-3-17-12(18-4-2)8-19-11-6-5-9(13)7-10(11)14(15)16;7-4-1-2-6(9)5(3-4)8(10)11/h7-18,20-22,41H,5-6,23-25H2,1-4H3;3-11,13-16,18-20H,12,21-22H2,1-2H3;5-7,12H,3-4,8H2,1-2H3;1-3,9H
• InChIKey: GZOHAABABRJDAJ-UHFFFAOYSA-N
• XLogP: 22.43
• TPSA: 418.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 39
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1950.49
LogP ≤ 5	22.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-diethoxyethoxy)-2-nitrobenzene;4-bromo-2-nitrophenol;5-[[4-chloro-5-[[3-[3-[4-(2,2-diethoxyethoxy)-3-nitrophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-[3-nitro-4-(2-oxoethoxy)phenyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 4-bromo-1-(2,2-diethoxyethoxy)-2-nitrobenzene;4-bromo-2-nitrophenol;5-[[4-chloro-5-[[3-[3-[4-(2,2-diethoxyethoxy)-3-nitrophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-[3-nitro-4-(2-oxoethoxy)phenyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 158413182) is 4-bromo-1-(2,2-diethoxyethoxy)-2-nitrobenzene;4-bromo-2-nitrophenol;5-[[4-chloro-5-[[3-[3-[4-(2,2-diethoxyethoxy)-3-nitrophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-[3-nitro-4-(2-oxoethoxy)phenyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 4-bromo-1-(2,2-diethoxyethoxy)-2-nitrobenzene;4-bromo-2-nitrophenol;5-[[4-chloro-5-[[3-[3-[4-(2,2-diethoxyethoxy)-3-nitrophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-[3-nitro-4-(2-oxoethoxy)phenyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 4-bromo-1-(2,2-diethoxyethoxy)-2-nitrobenzene;4-bromo-2-nitrophenol;5-[[4-chloro-5-[[3-[3-[4-(2,2-diethoxyethoxy)-3-nitrophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-[3-nitro-4-(2-oxoethoxy)phenyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is CCOC(COc1ccc(-c2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(C=O)cc4Cl)c3C)c2C)cc1[N+](=O)[O-])OCC.CCOC(COc1ccc(Br)cc1[N+](=O)[O-])OCC.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(-c2ccc(OCC=O)c([N+](=O)[O-])c2)c1C.O=[N+]([O-])c1cc(Br)ccc1O.

What is the InChIKey of 4-bromo-1-(2,2-diethoxyethoxy)-2-nitrobenzene;4-bromo-2-nitrophenol;5-[[4-chloro-5-[[3-[3-[4-(2,2-diethoxyethoxy)-3-nitrophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-[3-nitro-4-(2-oxoethoxy)phenyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is GZOHAABABRJDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38ClN3O8.C37H28ClN3O7.C12H16BrNO5.C6H4BrNO3/c1-5-49-41(50-6-2)25-53-38-14-13-30(17-37(38)45(47)48)33-10-8-12-35(27(33)4)34-11-7-9-31(26(34)3)24-52-40-18-39(32(22-46)16-36(40)42)51-23-29-15-28(19-43)20-44-21-29;1-23-28(22-48-37-16-36(29(20-43)14-33(37)38)47-21-26-13-25(17-39)18-40-19-26)5-3-7-31(23)32-8-4-6-30(24(32)2)27-9-10-35(46-12-11-42)34(15-27)41(44)45;1-3-17-12(18-4-2)8-19-11-6-5-9(13)7-10(11)14(15)16;7-4-1-2-6(9)5(3-4)8(10)11/h7-18,20-22,41H,5-6,23-25H2,1-4H3;3-11,13-16,18-20H,12,21-22H2,1-2H3;5-7,12H,3-4,8H2,1-2H3;1-3,9H.

What are the key properties of 4-bromo-1-(2,2-diethoxyethoxy)-2-nitrobenzene;4-bromo-2-nitrophenol;5-[[4-chloro-5-[[3-[3-[4-(2,2-diethoxyethoxy)-3-nitrophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-[3-nitro-4-(2-oxoethoxy)phenyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

4-bromo-1-(2,2-diethoxyethoxy)-2-nitrobenzene;4-bromo-2-nitrophenol;5-[[4-chloro-5-[[3-[3-[4-(2,2-diethoxyethoxy)-3-nitrophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-[3-nitro-4-(2-oxoethoxy)phenyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 1950.49 g/mol, XLogP of 22.43, 39 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-(2,2-diethoxyethoxy)-2-nitrobenzene;4-bromo-2-nitrophenol;5-[[4-chloro-5-[[3-[3-[4-(2,2-diethoxyethoxy)-3-nitrophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-[3-nitro-4-(2-oxoethoxy)phenyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 158413182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).