4-bromo-N-(4-bromocyclohexa-2,4-dien-1-yl)-N-(4-bromophenyl)aniline

C18H14Br3N — CID 144909882

IUPAC4-bromo-N-(4-bromocyclohexa-2,4-dien-1-yl)-N-(4-bromophenyl)aniline
SMILESBrC1=CCC(N(c2ccc(Br)cc2)c2ccc(Br)cc2)C=C1
InChIInChI=1S/C18H14Br3N/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-11,18H,12H2
InChIKeyWBYQBMUKVLZABY-UHFFFAOYSA-N
MW484.03 g/mol
LogP6.96
Rot. Bonds3

About 4-bromo-N-(4-bromocyclohexa-2,4-dien-1-yl)-N-(4-bromophenyl)aniline

4-bromo-N-(4-bromocyclohexa-2,4-dien-1-yl)-N-(4-bromophenyl)aniline (PubChem CID 144909882) has the molecular formula C18H14Br3N and a molecular weight of 484.03 g/mol. Its IUPAC name is 4-bromo-N-(4-bromocyclohexa-2,4-dien-1-yl)-N-(4-bromophenyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(4-bromocyclohexa-2,4-dien-1-yl)-N-(4-bromophenyl)aniline
PubChem CID144909882
Molecular FormulaC18H14Br3N
Molecular Weight484.03 g/mol
Exact Mass480.87
IUPAC Name4-bromo-N-(4-bromocyclohexa-2,4-dien-1-yl)-N-(4-bromophenyl)aniline
SMILESBrC1=CCC(N(c2ccc(Br)cc2)c2ccc(Br)cc2)C=C1
InChIInChI=1S/C18H14Br3N/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-11,18H,12H2
InChIKeyWBYQBMUKVLZABY-UHFFFAOYSA-N
XLogP6.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.03
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline
CID 144816017
1-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)benzene
CID 71134577
1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[4-[4-(4-methyl-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 88941579
4-bromo-N-(4-bromocyclohexa-1,5-dien-1-yl)-N-(4-bromophenyl)aniline
CID 149370996
1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-(4-methylphenyl)-4-N,4-N-diphenylbenzene-1,4-diamine
CID 143286493
2-bromo-5-iodocyclohexa-1,3-diene
CID 118458200
4-N-[4-[4-[4-(N-(4-aminocyclohexa-2,4-dien-1-yl)anilino)phenyl]phenyl]phenyl]-4-N-phenylbenzene-1,4-diamine
CID 143113021
4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)-N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]aniline
CID 154950473
1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 143746563
[4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid
CID 144888469
5-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)-2-[4-phenyl-2-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]aniline
CID 139322280
2-bromo-5-ethenylcyclohexa-1,3-diene
CID 90773637

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-bromocyclohexa-2,4-dien-1-yl)-N-(4-bromophenyl)aniline?
The IUPAC name of 4-bromo-N-(4-bromocyclohexa-2,4-dien-1-yl)-N-(4-bromophenyl)aniline (CID 144909882) is 4-bromo-N-(4-bromocyclohexa-2,4-dien-1-yl)-N-(4-bromophenyl)aniline.
What is the SMILES notation for 4-bromo-N-(4-bromocyclohexa-2,4-dien-1-yl)-N-(4-bromophenyl)aniline?
The canonical SMILES for 4-bromo-N-(4-bromocyclohexa-2,4-dien-1-yl)-N-(4-bromophenyl)aniline is BrC1=CCC(N(c2ccc(Br)cc2)c2ccc(Br)cc2)C=C1.
What is the InChIKey of 4-bromo-N-(4-bromocyclohexa-2,4-dien-1-yl)-N-(4-bromophenyl)aniline?
The InChIKey is WBYQBMUKVLZABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br3N/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-11,18H,12H2.
What are the key properties of 4-bromo-N-(4-bromocyclohexa-2,4-dien-1-yl)-N-(4-bromophenyl)aniline?
4-bromo-N-(4-bromocyclohexa-2,4-dien-1-yl)-N-(4-bromophenyl)aniline has a molecular weight of 484.03 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-bromocyclohexa-2,4-dien-1-yl)-N-(4-bromophenyl)aniline is sourced from PubChem (CID 144909882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).