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

IUPAC2-(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
SMILESBrc1ccc(-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
InChIInChI=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
InChIKeyIXEMUGXUJIRBER-UHFFFAOYSA-N
MW2308.83 g/mol
LogP27.63
Rot. Bonds8

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 Name2-(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 CID158832232
Molecular FormulaC74H41Br12I2N5O6
Molecular Weight2308.83 g/mol
Exact Mass2296.13
IUPAC Name2-(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
SMILESBrc1ccc(-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
InChIInChI=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
InChIKeyIXEMUGXUJIRBER-UHFFFAOYSA-N
XLogP27.63
TPSA181.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002308.83
LogP ≤ 527.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 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 with MolForge

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Related Compounds

5-bromo-2-nitroaniline;methane
CID 139511978
4-bromo-1-(2-chlorophenyl)-2-nitrobenzene
CID 147124448
2-(2-amino-4-bromophenyl)-5-bromoaniline
CID 11221538
1-bromo-4-(4-bromophenyl)-2-nitrobenzene
CID 58316117
2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile
CID 157023031
1-bromo-4,5-diiodo-2-nitrobenzene
CID 11503393
21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 138728383
2,5-bis(4-ethynyl-2-pyridinyl)-4-nitroaniline
CID 87772562
5-bromo-2-iodo-4-nitrobenzenethiol
CID 171001758
1-ethynyl-2-(2-nitrophenyl)benzene
CID 163365912
2-amino-4-bromo-6-nitrobenzonitrile
CID 171014490
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321

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).