2-(2-amino-4-bromophenyl)-5-bromoaniline;bis(4-bromo-1-(4-bromo-2-ethynylphenyl)-2-ethynylbenzene);4-bromo-1-(4-bromo-2-iodophenyl)-2-iodobenzene;4-bromo-1-(4-bromo-2-nitrophenyl)-2-nitrobenzene;1,4-dibromo-2-nitrobenzene

C74H41Br12I2N5O6 — CID 158832232

About 2-(2-amino-4-bromophenyl)-5-bromoaniline;bis(4-bromo-1-(4-bromo-2-ethynylphenyl)-2-ethynylbenzene);4-bromo-1-(4-bromo-2-iodophenyl)-2-iodobenzene;4-bromo-1-(4-bromo-2-nitrophenyl)-2-nitrobenzene;1,4-dibromo-2-nitrobenzene

2-(2-amino-4-bromophenyl)-5-bromoaniline;bis(4-bromo-1-(4-bromo-2-ethynylphenyl)-2-ethynylbenzene);4-bromo-1-(4-bromo-2-iodophenyl)-2-iodobenzene;4-bromo-1-(4-bromo-2-nitrophenyl)-2-nitrobenzene;1,4-dibromo-2-nitrobenzene (PubChem CID 158832232) has the molecular formula C74H41Br12I2N5O6 and a molecular weight of 2308.83 g/mol. Its IUPAC name is 2-(2-amino-4-bromophenyl)-5-bromoaniline;bis(4-bromo-1-(4-bromo-2-ethynylphenyl)-2-ethynylbenzene);4-bromo-1-(4-bromo-2-iodophenyl)-2-iodobenzene;4-bromo-1-(4-bromo-2-nitrophenyl)-2-nitrobenzene;1,4-dibromo-2-nitrobenzene.

Molecular Properties

• Compound Name: 2-(2-amino-4-bromophenyl)-5-bromoaniline;bis(4-bromo-1-(4-bromo-2-ethynylphenyl)-2-ethynylbenzene);4-bromo-1-(4-bromo-2-iodophenyl)-2-iodobenzene;4-bromo-1-(4-bromo-2-nitrophenyl)-2-nitrobenzene;1,4-dibromo-2-nitrobenzene
• PubChem CID: 158832232
• Molecular Formula: C74H41Br12I2N5O6
• Molecular Weight: 2308.83 g/mol
• Exact Mass: 2296.13
• IUPAC Name: 2-(2-amino-4-bromophenyl)-5-bromoaniline;bis(4-bromo-1-(4-bromo-2-ethynylphenyl)-2-ethynylbenzene);4-bromo-1-(4-bromo-2-iodophenyl)-2-iodobenzene;4-bromo-1-(4-bromo-2-nitrophenyl)-2-nitrobenzene;1,4-dibromo-2-nitrobenzene
• SMILES: Brc1ccc(-c2ccc(Br)cc2I)c(I)c1.C#Cc1cc(Br)ccc1-c1ccc(Br)cc1C#C.C#Cc1cc(Br)ccc1-c1ccc(Br)cc1C#C.Nc1cc(Br)ccc1-c1ccc(Br)cc1N.O=[N+]([O-])c1cc(Br)ccc1-c1ccc(Br)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(Br)ccc1Br
• InChI: InChI=1S/2C16H8Br2.C12H6Br2I2.C12H6Br2N2O4.C12H10Br2N2.C6H3Br2NO2/c2*1-3-11-9-13(17)5-7-15(11)16-8-6-14(18)10-12(16)4-2;13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16;13-7-1-3-9(11(5-7)15(17)18)10-4-2-8(14)6-12(10)16(19)20;13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16;7-4-1-2-5(8)6(3-4)9(10)11/h2*1-2,5-10H;1-6H;1-6H;1-6H,15-16H2;1-3H
• InChIKey: IXEMUGXUJIRBER-UHFFFAOYSA-N
• XLogP: 27.63
• TPSA: 181.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2308.83
LogP ≤ 5	27.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-bromophenyl)-5-bromoaniline;bis(4-bromo-1-(4-bromo-2-ethynylphenyl)-2-ethynylbenzene);4-bromo-1-(4-bromo-2-iodophenyl)-2-iodobenzene;4-bromo-1-(4-bromo-2-nitrophenyl)-2-nitrobenzene;1,4-dibromo-2-nitrobenzene?

The IUPAC name of 2-(2-amino-4-bromophenyl)-5-bromoaniline;bis(4-bromo-1-(4-bromo-2-ethynylphenyl)-2-ethynylbenzene);4-bromo-1-(4-bromo-2-iodophenyl)-2-iodobenzene;4-bromo-1-(4-bromo-2-nitrophenyl)-2-nitrobenzene;1,4-dibromo-2-nitrobenzene (CID 158832232) is 2-(2-amino-4-bromophenyl)-5-bromoaniline;bis(4-bromo-1-(4-bromo-2-ethynylphenyl)-2-ethynylbenzene);4-bromo-1-(4-bromo-2-iodophenyl)-2-iodobenzene;4-bromo-1-(4-bromo-2-nitrophenyl)-2-nitrobenzene;1,4-dibromo-2-nitrobenzene.

What is the SMILES notation for 2-(2-amino-4-bromophenyl)-5-bromoaniline;bis(4-bromo-1-(4-bromo-2-ethynylphenyl)-2-ethynylbenzene);4-bromo-1-(4-bromo-2-iodophenyl)-2-iodobenzene;4-bromo-1-(4-bromo-2-nitrophenyl)-2-nitrobenzene;1,4-dibromo-2-nitrobenzene?

The canonical SMILES for 2-(2-amino-4-bromophenyl)-5-bromoaniline;bis(4-bromo-1-(4-bromo-2-ethynylphenyl)-2-ethynylbenzene);4-bromo-1-(4-bromo-2-iodophenyl)-2-iodobenzene;4-bromo-1-(4-bromo-2-nitrophenyl)-2-nitrobenzene;1,4-dibromo-2-nitrobenzene is Brc1ccc(-c2ccc(Br)cc2I)c(I)c1.C#Cc1cc(Br)ccc1-c1ccc(Br)cc1C#C.C#Cc1cc(Br)ccc1-c1ccc(Br)cc1C#C.Nc1cc(Br)ccc1-c1ccc(Br)cc1N.O=[N+]([O-])c1cc(Br)ccc1-c1ccc(Br)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(Br)ccc1Br.

What is the InChIKey of 2-(2-amino-4-bromophenyl)-5-bromoaniline;bis(4-bromo-1-(4-bromo-2-ethynylphenyl)-2-ethynylbenzene);4-bromo-1-(4-bromo-2-iodophenyl)-2-iodobenzene;4-bromo-1-(4-bromo-2-nitrophenyl)-2-nitrobenzene;1,4-dibromo-2-nitrobenzene?

The InChIKey is IXEMUGXUJIRBER-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H8Br2.C12H6Br2I2.C12H6Br2N2O4.C12H10Br2N2.C6H3Br2NO2/c2*1-3-11-9-13(17)5-7-15(11)16-8-6-14(18)10-12(16)4-2;13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16;13-7-1-3-9(11(5-7)15(17)18)10-4-2-8(14)6-12(10)16(19)20;13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16;7-4-1-2-5(8)6(3-4)9(10)11/h2*1-2,5-10H;1-6H;1-6H;1-6H,15-16H2;1-3H.

What are the key properties of 2-(2-amino-4-bromophenyl)-5-bromoaniline;bis(4-bromo-1-(4-bromo-2-ethynylphenyl)-2-ethynylbenzene);4-bromo-1-(4-bromo-2-iodophenyl)-2-iodobenzene;4-bromo-1-(4-bromo-2-nitrophenyl)-2-nitrobenzene;1,4-dibromo-2-nitrobenzene?

2-(2-amino-4-bromophenyl)-5-bromoaniline;bis(4-bromo-1-(4-bromo-2-ethynylphenyl)-2-ethynylbenzene);4-bromo-1-(4-bromo-2-iodophenyl)-2-iodobenzene;4-bromo-1-(4-bromo-2-nitrophenyl)-2-nitrobenzene;1,4-dibromo-2-nitrobenzene has a molecular weight of 2308.83 g/mol, XLogP of 27.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-4-bromophenyl)-5-bromoaniline;bis(4-bromo-1-(4-bromo-2-ethynylphenyl)-2-ethynylbenzene);4-bromo-1-(4-bromo-2-iodophenyl)-2-iodobenzene;4-bromo-1-(4-bromo-2-nitrophenyl)-2-nitrobenzene;1,4-dibromo-2-nitrobenzene is sourced from PubChem (CID 158832232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).