N-[4-(5-bromopyrazin-2-yl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;2,5-dibromopyrazine;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid

C48H42BBr3N6O2 — CID 161270980

IUPACN-[4-(5-bromopyrazin-2-yl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;2,5-dibromopyrazine;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid
SMILESBrc1cnc(Br)cn1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(Br)cn3)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C24H20BrN3.C20H20BNO2.C4H2Br2N2/c1-17-3-9-20(10-4-17)28(21-11-5-18(2)6-12-21)22-13-7-19(8-14-22)23-15-27-24(25)16-26-23;1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(8-14-20)21(23)24;5-3-1-7-4(6)2-8-3/h3-16H,1-2H3;3-14,23-24H,1-2H3;1-2H
InChIKeyVDUSACLQTFBPIJ-UHFFFAOYSA-N
MW985.43 g/mol
LogP12.45
Rot. Bonds8

About N-[4-(5-bromopyrazin-2-yl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;2,5-dibromopyrazine;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid

N-[4-(5-bromopyrazin-2-yl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;2,5-dibromopyrazine;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid (PubChem CID 161270980) has the molecular formula C48H42BBr3N6O2 and a molecular weight of 985.43 g/mol. Its IUPAC name is N-[4-(5-bromopyrazin-2-yl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;2,5-dibromopyrazine;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid.

Molecular Properties

Compound NameN-[4-(5-bromopyrazin-2-yl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;2,5-dibromopyrazine;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid
PubChem CID161270980
Molecular FormulaC48H42BBr3N6O2
Molecular Weight985.43 g/mol
Exact Mass982.10
IUPAC NameN-[4-(5-bromopyrazin-2-yl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;2,5-dibromopyrazine;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid
SMILESBrc1cnc(Br)cn1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(Br)cn3)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C24H20BrN3.C20H20BNO2.C4H2Br2N2/c1-17-3-9-20(10-4-17)28(21-11-5-18(2)6-12-21)22-13-7-19(8-14-22)23-15-27-24(25)16-26-23;1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(8-14-20)21(23)24;5-3-1-7-4(6)2-8-3/h3-16H,1-2H3;3-14,23-24H,1-2H3;1-2H
InChIKeyVDUSACLQTFBPIJ-UHFFFAOYSA-N
XLogP12.45
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.43
LogP ≤ 512.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[(E)-2-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]pyrazine
CID 71459256
4,4'-Bis[2-(4-N,N-dimethylaminophenyl)ethenyl]-2,2'-bipyridine
CID 74184490
N-[3-fluoro-4-[5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]-1-methylpyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine
CID 122659685
N-[3-fluoro-4-[5-[2-fluoro-4-(N-(6-phenyl-3-pyridinyl)anilino)phenyl]-1-methylpyrrol-2-yl]phenyl]-N,6-diphenylpyridin-3-amine
CID 124192658
N-[3-fluoro-4-[5-[2-fluoro-4-(N-(6-phenyl-3-pyridinyl)anilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]-N,6-diphenylpyridin-3-amine
CID 124192679
N-[4-[1-tert-butyl-5-[2-fluoro-4-(N-(6-phenyl-3-pyridinyl)anilino)phenyl]pyrrol-2-yl]-3-fluorophenyl]-N,6-diphenylpyridin-3-amine
CID 124192750
4-[6-fluoro-5-[4-(N-phenylanilino)phenyl]pyrazin-2-yl]-N,N-diphenylaniline
CID 155667398
N,N-dibutyl-4-[(E)-2-[2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline
CID 15763453
N,N-dibutyl-4-[3-[4-(dibutylamino)phenyl]-6-phenyl-2-pyridin-2-yl-4-pyridinyl]aniline
CID 24752524
N,N-dibutyl-4-[2-[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline
CID 74193298
N,N-dibutyl-3-[2-[4-[3-(dibutylamino)-1,4-diphenylbuta-1,3-dien-2-yl]-2-pyridinyl]-4-pyridinyl]-1,4-diphenylbuta-1,3-dien-2-amine
CID 91146970
4-[2-[6-[5-[2-[4-(dihexylamino)phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-N,N-dihexylaniline
CID 91360468

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-bromopyrazin-2-yl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;2,5-dibromopyrazine;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid?
The IUPAC name of N-[4-(5-bromopyrazin-2-yl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;2,5-dibromopyrazine;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid (CID 161270980) is N-[4-(5-bromopyrazin-2-yl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;2,5-dibromopyrazine;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid.
What is the SMILES notation for N-[4-(5-bromopyrazin-2-yl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;2,5-dibromopyrazine;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid?
The canonical SMILES for N-[4-(5-bromopyrazin-2-yl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;2,5-dibromopyrazine;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid is Brc1cnc(Br)cn1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(Br)cn3)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(B(O)O)cc2)cc1.
What is the InChIKey of N-[4-(5-bromopyrazin-2-yl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;2,5-dibromopyrazine;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid?
The InChIKey is VDUSACLQTFBPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3.C20H20BNO2.C4H2Br2N2/c1-17-3-9-20(10-4-17)28(21-11-5-18(2)6-12-21)22-13-7-19(8-14-22)23-15-27-24(25)16-26-23;1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(8-14-20)21(23)24;5-3-1-7-4(6)2-8-3/h3-16H,1-2H3;3-14,23-24H,1-2H3;1-2H.
What are the key properties of N-[4-(5-bromopyrazin-2-yl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;2,5-dibromopyrazine;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid?
N-[4-(5-bromopyrazin-2-yl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;2,5-dibromopyrazine;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid has a molecular weight of 985.43 g/mol, XLogP of 12.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-bromopyrazin-2-yl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;2,5-dibromopyrazine;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid is sourced from PubChem (CID 161270980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).