4-(5-bromopyrazin-2-yl)-N,N-diphenylaniline;2,5-dibromopyrazine;[4-(N-phenylanilino)phenyl]boronic acid

C44H34BBr3N6O2 — CID 158250539

IUPAC4-(5-bromopyrazin-2-yl)-N,N-diphenylaniline;2,5-dibromopyrazine;[4-(N-phenylanilino)phenyl]boronic acid
SMILESBrc1cnc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cn1.Brc1cnc(Br)cn1.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H16BrN3.C18H16BNO2.C4H2Br2N2/c23-22-16-24-21(15-25-22)17-11-13-20(14-12-17)26(18-7-3-1-4-8-18)19-9-5-2-6-10-19;21-19(22)15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;5-3-1-7-4(6)2-8-3/h1-16H;1-14,21-22H;1-2H
InChIKeyGGQUDNXMGKCEQS-UHFFFAOYSA-N
MW929.32 g/mol
LogP11.21
Rot. Bonds8

About 4-(5-bromopyrazin-2-yl)-N,N-diphenylaniline;2,5-dibromopyrazine;[4-(N-phenylanilino)phenyl]boronic acid

4-(5-bromopyrazin-2-yl)-N,N-diphenylaniline;2,5-dibromopyrazine;[4-(N-phenylanilino)phenyl]boronic acid (PubChem CID 158250539) has the molecular formula C44H34BBr3N6O2 and a molecular weight of 929.32 g/mol. Its IUPAC name is 4-(5-bromopyrazin-2-yl)-N,N-diphenylaniline;2,5-dibromopyrazine;[4-(N-phenylanilino)phenyl]boronic acid.

Molecular Properties

Compound Name4-(5-bromopyrazin-2-yl)-N,N-diphenylaniline;2,5-dibromopyrazine;[4-(N-phenylanilino)phenyl]boronic acid
PubChem CID158250539
Molecular FormulaC44H34BBr3N6O2
Molecular Weight929.32 g/mol
Exact Mass926.04
IUPAC Name4-(5-bromopyrazin-2-yl)-N,N-diphenylaniline;2,5-dibromopyrazine;[4-(N-phenylanilino)phenyl]boronic acid
SMILESBrc1cnc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cn1.Brc1cnc(Br)cn1.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H16BrN3.C18H16BNO2.C4H2Br2N2/c23-22-16-24-21(15-25-22)17-11-13-20(14-12-17)26(18-7-3-1-4-8-18)19-9-5-2-6-10-19;21-19(22)15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;5-3-1-7-4(6)2-8-3/h1-16H;1-14,21-22H;1-2H
InChIKeyGGQUDNXMGKCEQS-UHFFFAOYSA-N
XLogP11.21
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.32
LogP ≤ 511.21
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

N-[3-fluoro-4-[5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine
CID 122659631
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-(2,3,4,5,6-pentafluorocyclohexa-1,3-dien-1-yl)-N-[4-[5-[4-(2,3,4,5,6-pentafluoro-N-(6-phenyl-3-pyridinyl)anilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]-6-phenylpyridin-3-amine
CID 144874443
4-[6-fluoro-5-[4-(N-phenylanilino)phenyl]pyrazin-2-yl]-N,N-diphenylaniline
CID 155667398
4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diphenylaniline
CID 12118588
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
4-[5-bromo-4-[3-bromo-5-[4-(N-phenylanilino)phenyl]-4-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline
CID 57342783
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
N,N-diphenyl-4-[6-[5-[4-(N-phenylanilino)phenyl]-2-pyridinyl]-3-pyridinyl]aniline
CID 101787390

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromopyrazin-2-yl)-N,N-diphenylaniline;2,5-dibromopyrazine;[4-(N-phenylanilino)phenyl]boronic acid?
The IUPAC name of 4-(5-bromopyrazin-2-yl)-N,N-diphenylaniline;2,5-dibromopyrazine;[4-(N-phenylanilino)phenyl]boronic acid (CID 158250539) is 4-(5-bromopyrazin-2-yl)-N,N-diphenylaniline;2,5-dibromopyrazine;[4-(N-phenylanilino)phenyl]boronic acid.
What is the SMILES notation for 4-(5-bromopyrazin-2-yl)-N,N-diphenylaniline;2,5-dibromopyrazine;[4-(N-phenylanilino)phenyl]boronic acid?
The canonical SMILES for 4-(5-bromopyrazin-2-yl)-N,N-diphenylaniline;2,5-dibromopyrazine;[4-(N-phenylanilino)phenyl]boronic acid is Brc1cnc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cn1.Brc1cnc(Br)cn1.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(5-bromopyrazin-2-yl)-N,N-diphenylaniline;2,5-dibromopyrazine;[4-(N-phenylanilino)phenyl]boronic acid?
The InChIKey is GGQUDNXMGKCEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3.C18H16BNO2.C4H2Br2N2/c23-22-16-24-21(15-25-22)17-11-13-20(14-12-17)26(18-7-3-1-4-8-18)19-9-5-2-6-10-19;21-19(22)15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;5-3-1-7-4(6)2-8-3/h1-16H;1-14,21-22H;1-2H.
What are the key properties of 4-(5-bromopyrazin-2-yl)-N,N-diphenylaniline;2,5-dibromopyrazine;[4-(N-phenylanilino)phenyl]boronic acid?
4-(5-bromopyrazin-2-yl)-N,N-diphenylaniline;2,5-dibromopyrazine;[4-(N-phenylanilino)phenyl]boronic acid has a molecular weight of 929.32 g/mol, XLogP of 11.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopyrazin-2-yl)-N,N-diphenylaniline;2,5-dibromopyrazine;[4-(N-phenylanilino)phenyl]boronic acid is sourced from PubChem (CID 158250539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).