1-bromo-4-iodobenzene;N-[3-[4-[3-(4-bromo-N-(3-methyl-4-phenylphenyl)anilino)phenyl]-2,5-dihexylphenyl]phenyl]-N-(4-bromophenyl)-3-methyl-4-phenylaniline;N-[3-[2,5-dihexyl-4-[3-(3-methyl-4-phenylanilino)phenyl]phenyl]phenyl]-3-methyl-4-phenylaniline

C130H130Br3IN4 — CID 159312368

IUPAC1-bromo-4-iodobenzene;N-[3-[4-[3-(4-bromo-N-(3-methyl-4-phenylphenyl)anilino)phenyl]-2,5-dihexylphenyl]phenyl]-N-(4-bromophenyl)-3-methyl-4-phenylaniline;N-[3-[2,5-dihexyl-4-[3-(3-methyl-4-phenylanilino)phenyl]phenyl]phenyl]-3-methyl-4-phenylaniline
SMILESBrc1ccc(I)cc1.CCCCCCc1cc(-c2cccc(N(c3ccc(Br)cc3)c3ccc(-c4ccccc4)c(C)c3)c2)c(CCCCCC)cc1-c1cccc(N(c2ccc(Br)cc2)c2ccc(-c3ccccc3)c(C)c2)c1.CCCCCCc1cc(-c2cccc(Nc3ccc(-c4ccccc4)c(C)c3)c2)c(CCCCCC)cc1-c1cccc(Nc2ccc(-c3ccccc3)c(C)c2)c1
InChIInChI=1S/C68H66Br2N2.C56H60N2.C6H4BrI/c1-5-7-9-13-25-55-47-68(54-28-20-30-62(46-54)72(60-37-33-58(70)34-38-60)64-40-42-66(50(4)44-64)52-23-17-12-18-24-52)56(26-14-10-8-6-2)48-67(55)53-27-19-29-61(45-53)71(59-35-31-57(69)32-36-59)63-39-41-65(49(3)43-63)51-21-15-11-16-22-51;1-5-7-9-13-25-47-39-56(46-28-20-30-50(38-46)58-52-32-34-54(42(4)36-52)44-23-17-12-18-24-44)48(26-14-10-8-6-2)40-55(47)45-27-19-29-49(37-45)57-51-31-33-53(41(3)35-51)43-21-15-11-16-22-43;7-5-1-3-6(8)4-2-5/h11-12,15-24,27-48H,5-10,13-14,25-26H2,1-4H3;11-12,15-24,27-40,57-58H,5-10,13-14,25-26H2,1-4H3;1-4H
InChIKeyLCSBCLLGFRUPBO-UHFFFAOYSA-N
MW2115.11 g/mol
LogP41.44
Rot. Bonds38

About 1-bromo-4-iodobenzene;N-[3-[4-[3-(4-bromo-N-(3-methyl-4-phenylphenyl)anilino)phenyl]-2,5-dihexylphenyl]phenyl]-N-(4-bromophenyl)-3-methyl-4-phenylaniline;N-[3-[2,5-dihexyl-4-[3-(3-methyl-4-phenylanilino)phenyl]phenyl]phenyl]-3-methyl-4-phenylaniline

1-bromo-4-iodobenzene;N-[3-[4-[3-(4-bromo-N-(3-methyl-4-phenylphenyl)anilino)phenyl]-2,5-dihexylphenyl]phenyl]-N-(4-bromophenyl)-3-methyl-4-phenylaniline;N-[3-[2,5-dihexyl-4-[3-(3-methyl-4-phenylanilino)phenyl]phenyl]phenyl]-3-methyl-4-phenylaniline (PubChem CID 159312368) has the molecular formula C130H130Br3IN4 and a molecular weight of 2115.11 g/mol. Its IUPAC name is 1-bromo-4-iodobenzene;N-[3-[4-[3-(4-bromo-N-(3-methyl-4-phenylphenyl)anilino)phenyl]-2,5-dihexylphenyl]phenyl]-N-(4-bromophenyl)-3-methyl-4-phenylaniline;N-[3-[2,5-dihexyl-4-[3-(3-methyl-4-phenylanilino)phenyl]phenyl]phenyl]-3-methyl-4-phenylaniline.

Molecular Properties

Compound Name1-bromo-4-iodobenzene;N-[3-[4-[3-(4-bromo-N-(3-methyl-4-phenylphenyl)anilino)phenyl]-2,5-dihexylphenyl]phenyl]-N-(4-bromophenyl)-3-methyl-4-phenylaniline;N-[3-[2,5-dihexyl-4-[3-(3-methyl-4-phenylanilino)phenyl]phenyl]phenyl]-3-methyl-4-phenylaniline
PubChem CID159312368
Molecular FormulaC130H130Br3IN4
Molecular Weight2115.11 g/mol
Exact Mass2110.69
IUPAC Name1-bromo-4-iodobenzene;N-[3-[4-[3-(4-bromo-N-(3-methyl-4-phenylphenyl)anilino)phenyl]-2,5-dihexylphenyl]phenyl]-N-(4-bromophenyl)-3-methyl-4-phenylaniline;N-[3-[2,5-dihexyl-4-[3-(3-methyl-4-phenylanilino)phenyl]phenyl]phenyl]-3-methyl-4-phenylaniline
SMILESBrc1ccc(I)cc1.CCCCCCc1cc(-c2cccc(N(c3ccc(Br)cc3)c3ccc(-c4ccccc4)c(C)c3)c2)c(CCCCCC)cc1-c1cccc(N(c2ccc(Br)cc2)c2ccc(-c3ccccc3)c(C)c2)c1.CCCCCCc1cc(-c2cccc(Nc3ccc(-c4ccccc4)c(C)c3)c2)c(CCCCCC)cc1-c1cccc(Nc2ccc(-c3ccccc3)c(C)c2)c1
InChIInChI=1S/C68H66Br2N2.C56H60N2.C6H4BrI/c1-5-7-9-13-25-55-47-68(54-28-20-30-62(46-54)72(60-37-33-58(70)34-38-60)64-40-42-66(50(4)44-64)52-23-17-12-18-24-52)56(26-14-10-8-6-2)48-67(55)53-27-19-29-61(45-53)71(59-35-31-57(69)32-36-59)63-39-41-65(49(3)43-63)51-21-15-11-16-22-51;1-5-7-9-13-25-47-39-56(46-28-20-30-50(38-46)58-52-32-34-54(42(4)36-52)44-23-17-12-18-24-44)48(26-14-10-8-6-2)40-55(47)45-27-19-29-49(37-45)57-51-31-33-53(41(3)35-51)43-21-15-11-16-22-43;7-5-1-3-6(8)4-2-5/h11-12,15-24,27-48H,5-10,13-14,25-26H2,1-4H3;11-12,15-24,27-40,57-58H,5-10,13-14,25-26H2,1-4H3;1-4H
InChIKeyLCSBCLLGFRUPBO-UHFFFAOYSA-N
XLogP41.44
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002115.11
LogP ≤ 541.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-bromo-4-iodobenzene;N-[3-[4-[3-(4-bromo-N-(3-methyl-4-phenylphenyl)anilino)phenyl]-2,5-dihexylphenyl]phenyl]-N-(4-bromophenyl)-3-methyl-4-phenylaniline;N-[3-[2,5-dihexyl-4-[3-(3-methyl-4-phenylanilino)phenyl]phenyl]phenyl]-3-methyl-4-phenylaniline with MolForge

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Related Compounds

3-methyl-4-[4-[2-methyl-4-[4-(4-methylphenyl)-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,5-dioctylphenyl]-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 177093097
1,4-dihexyl-2,5-bis[4-(4-propylphenyl)phenyl]benzene;N-[4-[2,5-dihexyl-4-[2-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]phenyl]-3-methylphenyl]-3-methyl-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline
CID 161089163
2,5-dihexyl-4-[3-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]-N-(3-methyl-4-phenylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 167382558
N-[4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[4-[4-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)-2-methylphenyl]phenyl]-2,5-dihexylphenyl]phenyl]-3-methylanilino]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 155761610
N-[4-(4-bromophenyl)phenyl]-4-[2,5-dihexyl-4-[2-methyl-4-[4-(4-methylphenyl)-N-[4-(2,4,6-trimethylphenyl)phenyl]anilino]phenyl]phenyl]-3-methyl-N-[4-(2,4,6-trimethylphenyl)phenyl]aniline
CID 175621549
N-(4-bromophenyl)-N-[4-[4-[4-[4-(N-(4-bromophenyl)-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline
CID 87103295
1-bromo-4-(4-iodophenyl)naphthalene;N-[4-(4-bromonaphthalen-1-yl)phenyl]-4-methyl-N-(4-phenylphenyl)aniline;N-[4-(4-bromonaphthalen-1-yl)phenyl]-N-[4-[3-octyl-4-(2-octylnaphthalen-1-yl)naphthalen-1-yl]phenyl]-4-phenylaniline;methane;4-methyl-N-(4-phenylphenyl)aniline;N-[4-[3-octyl-4-(2-octylnaphthalen-1-yl)naphthalen-1-yl]phenyl]-4-phenylaniline
CID 159393596
4-[2,5-dihexyl-4-(2-methyl-4-phenylphenyl)phenyl]-3-methyl-N-[4-(4-propylphenyl)phenyl]aniline
CID 134560044
4-(4-bromophenyl)-N-[4-[4-[4-[4-[4-(4-bromophenyl)-N-[4-(4-bromophenyl)phenyl]anilino]phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]aniline
CID 169304138
N-[4-(4-bromophenyl)phenyl]-4-[4-[4-[4-(4-bromophenyl)-N-[4-(2,4,6-trimethylphenyl)phenyl]anilino]phenyl]phenyl]-2,5-dihexyl-N-[4-(2,4,6-trimethylphenyl)phenyl]aniline
CID 177268687
4-bromo-1-(4-bromo-2-octylnaphthalen-1-yl)-2-octylnaphthalene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)anilino)phenyl]-N-phenylaniline;4-methyl-N-[4-[4-(N-[4-[4-(4-methyl-2-octylnaphthalen-1-yl)-3-octylnaphthalen-1-yl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 158040806
4-[2,5-dihexyl-4-[2-methyl-4-[N-(3-methylphenyl)-4-(4-methylphenyl)anilino]phenyl]phenyl]-3-methyl-N-(3-methylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline;3-ethyl-N-[4-[4-[4-[N-[3-ethyl-4-(4-octylphenyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]-2,5-dihexylphenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]-4-(4-octylphenyl)aniline
CID 157408335

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-iodobenzene;N-[3-[4-[3-(4-bromo-N-(3-methyl-4-phenylphenyl)anilino)phenyl]-2,5-dihexylphenyl]phenyl]-N-(4-bromophenyl)-3-methyl-4-phenylaniline;N-[3-[2,5-dihexyl-4-[3-(3-methyl-4-phenylanilino)phenyl]phenyl]phenyl]-3-methyl-4-phenylaniline?
The IUPAC name of 1-bromo-4-iodobenzene;N-[3-[4-[3-(4-bromo-N-(3-methyl-4-phenylphenyl)anilino)phenyl]-2,5-dihexylphenyl]phenyl]-N-(4-bromophenyl)-3-methyl-4-phenylaniline;N-[3-[2,5-dihexyl-4-[3-(3-methyl-4-phenylanilino)phenyl]phenyl]phenyl]-3-methyl-4-phenylaniline (CID 159312368) is 1-bromo-4-iodobenzene;N-[3-[4-[3-(4-bromo-N-(3-methyl-4-phenylphenyl)anilino)phenyl]-2,5-dihexylphenyl]phenyl]-N-(4-bromophenyl)-3-methyl-4-phenylaniline;N-[3-[2,5-dihexyl-4-[3-(3-methyl-4-phenylanilino)phenyl]phenyl]phenyl]-3-methyl-4-phenylaniline.
What is the SMILES notation for 1-bromo-4-iodobenzene;N-[3-[4-[3-(4-bromo-N-(3-methyl-4-phenylphenyl)anilino)phenyl]-2,5-dihexylphenyl]phenyl]-N-(4-bromophenyl)-3-methyl-4-phenylaniline;N-[3-[2,5-dihexyl-4-[3-(3-methyl-4-phenylanilino)phenyl]phenyl]phenyl]-3-methyl-4-phenylaniline?
The canonical SMILES for 1-bromo-4-iodobenzene;N-[3-[4-[3-(4-bromo-N-(3-methyl-4-phenylphenyl)anilino)phenyl]-2,5-dihexylphenyl]phenyl]-N-(4-bromophenyl)-3-methyl-4-phenylaniline;N-[3-[2,5-dihexyl-4-[3-(3-methyl-4-phenylanilino)phenyl]phenyl]phenyl]-3-methyl-4-phenylaniline is Brc1ccc(I)cc1.CCCCCCc1cc(-c2cccc(N(c3ccc(Br)cc3)c3ccc(-c4ccccc4)c(C)c3)c2)c(CCCCCC)cc1-c1cccc(N(c2ccc(Br)cc2)c2ccc(-c3ccccc3)c(C)c2)c1.CCCCCCc1cc(-c2cccc(Nc3ccc(-c4ccccc4)c(C)c3)c2)c(CCCCCC)cc1-c1cccc(Nc2ccc(-c3ccccc3)c(C)c2)c1.
What is the InChIKey of 1-bromo-4-iodobenzene;N-[3-[4-[3-(4-bromo-N-(3-methyl-4-phenylphenyl)anilino)phenyl]-2,5-dihexylphenyl]phenyl]-N-(4-bromophenyl)-3-methyl-4-phenylaniline;N-[3-[2,5-dihexyl-4-[3-(3-methyl-4-phenylanilino)phenyl]phenyl]phenyl]-3-methyl-4-phenylaniline?
The InChIKey is LCSBCLLGFRUPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H66Br2N2.C56H60N2.C6H4BrI/c1-5-7-9-13-25-55-47-68(54-28-20-30-62(46-54)72(60-37-33-58(70)34-38-60)64-40-42-66(50(4)44-64)52-23-17-12-18-24-52)56(26-14-10-8-6-2)48-67(55)53-27-19-29-61(45-53)71(59-35-31-57(69)32-36-59)63-39-41-65(49(3)43-63)51-21-15-11-16-22-51;1-5-7-9-13-25-47-39-56(46-28-20-30-50(38-46)58-52-32-34-54(42(4)36-52)44-23-17-12-18-24-44)48(26-14-10-8-6-2)40-55(47)45-27-19-29-49(37-45)57-51-31-33-53(41(3)35-51)43-21-15-11-16-22-43;7-5-1-3-6(8)4-2-5/h11-12,15-24,27-48H,5-10,13-14,25-26H2,1-4H3;11-12,15-24,27-40,57-58H,5-10,13-14,25-26H2,1-4H3;1-4H.
What are the key properties of 1-bromo-4-iodobenzene;N-[3-[4-[3-(4-bromo-N-(3-methyl-4-phenylphenyl)anilino)phenyl]-2,5-dihexylphenyl]phenyl]-N-(4-bromophenyl)-3-methyl-4-phenylaniline;N-[3-[2,5-dihexyl-4-[3-(3-methyl-4-phenylanilino)phenyl]phenyl]phenyl]-3-methyl-4-phenylaniline?
1-bromo-4-iodobenzene;N-[3-[4-[3-(4-bromo-N-(3-methyl-4-phenylphenyl)anilino)phenyl]-2,5-dihexylphenyl]phenyl]-N-(4-bromophenyl)-3-methyl-4-phenylaniline;N-[3-[2,5-dihexyl-4-[3-(3-methyl-4-phenylanilino)phenyl]phenyl]phenyl]-3-methyl-4-phenylaniline has a molecular weight of 2115.11 g/mol, XLogP of 41.44, 38 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-iodobenzene;N-[3-[4-[3-(4-bromo-N-(3-methyl-4-phenylphenyl)anilino)phenyl]-2,5-dihexylphenyl]phenyl]-N-(4-bromophenyl)-3-methyl-4-phenylaniline;N-[3-[2,5-dihexyl-4-[3-(3-methyl-4-phenylanilino)phenyl]phenyl]phenyl]-3-methyl-4-phenylaniline is sourced from PubChem (CID 159312368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).