4-bromo-N-(4-bromocyclohexa-1,5-dien-1-yl)-N-(4-bromophenyl)aniline

C18H14Br3N — CID 149370996

IUPAC4-bromo-N-(4-bromocyclohexa-1,5-dien-1-yl)-N-(4-bromophenyl)aniline
SMILESBrc1ccc(N(C2=CCC(Br)C=C2)c2ccc(Br)cc2)cc1
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/h1-5,7-12,15H,6H2
InChIKeyYJUJPGUCULGEDI-UHFFFAOYSA-N
MW484.03 g/mol
LogP6.96
Rot. Bonds3

About 4-bromo-N-(4-bromocyclohexa-1,5-dien-1-yl)-N-(4-bromophenyl)aniline

4-bromo-N-(4-bromocyclohexa-1,5-dien-1-yl)-N-(4-bromophenyl)aniline (PubChem CID 149370996) has the molecular formula C18H14Br3N and a molecular weight of 484.03 g/mol. Its IUPAC name is 4-bromo-N-(4-bromocyclohexa-1,5-dien-1-yl)-N-(4-bromophenyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(4-bromocyclohexa-1,5-dien-1-yl)-N-(4-bromophenyl)aniline
PubChem CID149370996
Molecular FormulaC18H14Br3N
Molecular Weight484.03 g/mol
Exact Mass480.87
IUPAC Name4-bromo-N-(4-bromocyclohexa-1,5-dien-1-yl)-N-(4-bromophenyl)aniline
SMILESBrc1ccc(N(C2=CCC(Br)C=C2)c2ccc(Br)cc2)cc1
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/h1-5,7-12,15H,6H2
InChIKeyYJUJPGUCULGEDI-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-bromocyclohexa-1,5-dien-1-yl)-N-(4-bromophenyl)aniline?
The IUPAC name of 4-bromo-N-(4-bromocyclohexa-1,5-dien-1-yl)-N-(4-bromophenyl)aniline (CID 149370996) is 4-bromo-N-(4-bromocyclohexa-1,5-dien-1-yl)-N-(4-bromophenyl)aniline.
What is the SMILES notation for 4-bromo-N-(4-bromocyclohexa-1,5-dien-1-yl)-N-(4-bromophenyl)aniline?
The canonical SMILES for 4-bromo-N-(4-bromocyclohexa-1,5-dien-1-yl)-N-(4-bromophenyl)aniline is Brc1ccc(N(C2=CCC(Br)C=C2)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-(4-bromocyclohexa-1,5-dien-1-yl)-N-(4-bromophenyl)aniline?
The InChIKey is YJUJPGUCULGEDI-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/h1-5,7-12,15H,6H2.
What are the key properties of 4-bromo-N-(4-bromocyclohexa-1,5-dien-1-yl)-N-(4-bromophenyl)aniline?
4-bromo-N-(4-bromocyclohexa-1,5-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-1,5-dien-1-yl)-N-(4-bromophenyl)aniline is sourced from PubChem (CID 149370996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).