1-bromo-2,3-dichloro-5-(4-phenylphenyl)benzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-(4-phenylphenyl)benzene

C57H52BrCl4N — CID 167674794

IUPAC1-bromo-2,3-dichloro-5-(4-phenylphenyl)benzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-(4-phenylphenyl)benzene
SMILESCC(C)(C)c1ccc(Cc2cc(-c3ccc(-c4ccccc4)cc3)cc(Cl)c2Cl)cc1.CC(C)(C)c1ccc(N)cc1.Clc1cc(-c2ccc(-c3ccccc3)cc2)cc(Br)c1Cl
InChIInChI=1S/C29H26Cl2.C18H11BrCl2.C10H15N/c1-29(2,3)26-15-9-20(10-16-26)17-25-18-24(19-27(30)28(25)31)23-13-11-22(12-14-23)21-7-5-4-6-8-21;19-16-10-15(11-17(20)18(16)21)14-8-6-13(7-9-14)12-4-2-1-3-5-12;1-10(2,3)8-4-6-9(11)7-5-8/h4-16,18-19H,17H2,1-3H3;1-11H;4-7H,11H2,1-3H3
InChIKeyUQONNUPMUMUXOZ-UHFFFAOYSA-N
MW972.77 g/mol
LogP18.87
Rot. Bonds6

About 1-bromo-2,3-dichloro-5-(4-phenylphenyl)benzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-(4-phenylphenyl)benzene

1-bromo-2,3-dichloro-5-(4-phenylphenyl)benzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-(4-phenylphenyl)benzene (PubChem CID 167674794) has the molecular formula C57H52BrCl4N and a molecular weight of 972.77 g/mol. Its IUPAC name is 1-bromo-2,3-dichloro-5-(4-phenylphenyl)benzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name1-bromo-2,3-dichloro-5-(4-phenylphenyl)benzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-(4-phenylphenyl)benzene
PubChem CID167674794
Molecular FormulaC57H52BrCl4N
Molecular Weight972.77 g/mol
Exact Mass969.20
IUPAC Name1-bromo-2,3-dichloro-5-(4-phenylphenyl)benzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-(4-phenylphenyl)benzene
SMILESCC(C)(C)c1ccc(Cc2cc(-c3ccc(-c4ccccc4)cc3)cc(Cl)c2Cl)cc1.CC(C)(C)c1ccc(N)cc1.Clc1cc(-c2ccc(-c3ccccc3)cc2)cc(Br)c1Cl
InChIInChI=1S/C29H26Cl2.C18H11BrCl2.C10H15N/c1-29(2,3)26-15-9-20(10-16-26)17-25-18-24(19-27(30)28(25)31)23-13-11-22(12-14-23)21-7-5-4-6-8-21;19-16-10-15(11-17(20)18(16)21)14-8-6-13(7-9-14)12-4-2-1-3-5-12;1-10(2,3)8-4-6-9(11)7-5-8/h4-16,18-19H,17H2,1-3H3;1-11H;4-7H,11H2,1-3H3
InChIKeyUQONNUPMUMUXOZ-UHFFFAOYSA-N
XLogP18.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.77
LogP ≤ 518.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-Bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene
CID 160821911
Aniline;1-benzyl-2,3-dichlorobenzene;1-bromo-2,3-dichlorobenzene
CID 161226216
Aniline;1-bromo-2,3-dichlorobenzene;1,3-dibenzyl-2-chlorobenzene
CID 161954614
1-Bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene;methane
CID 165020024
1-Bromo-2,3-dichlorobenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichlorobenzene;carbanide
CID 167626083
1-bromo-2,3-dichloro-5-phenylbenzene;4-tert-butylaniline;N-(4-tert-butylphenyl)-2,3-dichloro-5-phenylaniline;deuteride
CID 167631839
1-(3-Bromo-4,5-dichlorophenyl)-2,3,4,5,6-pentadeuteriobenzene;4-tert-butylaniline;1-[3-[(4-tert-butylphenyl)methyl]-4,5-dichlorophenyl]-2,3,4,5,6-pentadeuteriobenzene;carbanide
CID 167636666
CID 167687064
CID 167687064
1-Tert-butyl-4-[[3-[(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)methyl]-5-chlorophenyl]methyl]-2,3,5,6-tetradeuteriobenzene;4-tert-butyl-2,3,5,6-tetradeuterioaniline;1,3-dibromo-5-chlorobenzene
CID 168401510

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-dichloro-5-(4-phenylphenyl)benzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-(4-phenylphenyl)benzene?
The IUPAC name of 1-bromo-2,3-dichloro-5-(4-phenylphenyl)benzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-(4-phenylphenyl)benzene (CID 167674794) is 1-bromo-2,3-dichloro-5-(4-phenylphenyl)benzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-(4-phenylphenyl)benzene.
What is the SMILES notation for 1-bromo-2,3-dichloro-5-(4-phenylphenyl)benzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-(4-phenylphenyl)benzene?
The canonical SMILES for 1-bromo-2,3-dichloro-5-(4-phenylphenyl)benzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-(4-phenylphenyl)benzene is CC(C)(C)c1ccc(Cc2cc(-c3ccc(-c4ccccc4)cc3)cc(Cl)c2Cl)cc1.CC(C)(C)c1ccc(N)cc1.Clc1cc(-c2ccc(-c3ccccc3)cc2)cc(Br)c1Cl.
What is the InChIKey of 1-bromo-2,3-dichloro-5-(4-phenylphenyl)benzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-(4-phenylphenyl)benzene?
The InChIKey is UQONNUPMUMUXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2.C18H11BrCl2.C10H15N/c1-29(2,3)26-15-9-20(10-16-26)17-25-18-24(19-27(30)28(25)31)23-13-11-22(12-14-23)21-7-5-4-6-8-21;19-16-10-15(11-17(20)18(16)21)14-8-6-13(7-9-14)12-4-2-1-3-5-12;1-10(2,3)8-4-6-9(11)7-5-8/h4-16,18-19H,17H2,1-3H3;1-11H;4-7H,11H2,1-3H3.
What are the key properties of 1-bromo-2,3-dichloro-5-(4-phenylphenyl)benzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-(4-phenylphenyl)benzene?
1-bromo-2,3-dichloro-5-(4-phenylphenyl)benzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-(4-phenylphenyl)benzene has a molecular weight of 972.77 g/mol, XLogP of 18.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-dichloro-5-(4-phenylphenyl)benzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-(4-phenylphenyl)benzene is sourced from PubChem (CID 167674794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).