bis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene

C28H16Br2N2 — CID 141228523

IUPACbis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene
SMILESBrc1ccc(C#Cc2ccc(/N=N/c3ccc(C#Cc4ccc(Br)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H16Br2N2/c29-25-13-5-21(6-14-25)1-3-23-9-17-27(18-10-23)31-32-28-19-11-24(12-20-28)4-2-22-7-15-26(30)16-8-22/h5-20H/b32-31+
InChIKeyXGPFEPFXIQYVPT-QNEJGDQOSA-N
MW540.26 g/mol
LogP8.43
Rot. Bonds2

About bis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene

bis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene (PubChem CID 141228523) has the molecular formula C28H16Br2N2 and a molecular weight of 540.26 g/mol. Its IUPAC name is bis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene.

Molecular Properties

Compound Namebis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene
PubChem CID141228523
Molecular FormulaC28H16Br2N2
Molecular Weight540.26 g/mol
Exact Mass537.97
IUPAC Namebis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene
SMILESBrc1ccc(C#Cc2ccc(/N=N/c3ccc(C#Cc4ccc(Br)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H16Br2N2/c29-25-13-5-21(6-14-25)1-3-23-9-17-27(18-10-23)31-32-28-19-11-24(12-20-28)4-2-22-7-15-26(30)16-8-22/h5-20H/b32-31+
InChIKeyXGPFEPFXIQYVPT-QNEJGDQOSA-N
XLogP8.43
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.26
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene
CID 59747509
(4-bromophenyl)-(4-fluorophenyl)diazene
CID 71365976
CID 164681430
CID 164681430
azane;1,4-dibromobenzene
CID 175259215
2-[2-(4-bromophenyl)ethynyl]thiophene
CID 691687
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
(4-bromophenyl)-tert-butylsulfanyldiazene
CID 11334787
1-bromo-4-(4-prop-1-ynylphenyl)benzene
CID 19013796
3-(4-bromophenyl)prop-2-yne-1-thiol
CID 169487574
[4-[6-[3,5-bis[6-[4-[(4-bromophenyl)diazenyl]phenoxy]hexoxy]phenoxy]hexoxy]phenyl]-(4-bromophenyl)diazene
CID 102136768
phenyl-[4-(2-thiophen-3-ylethynyl)phenyl]diazene
CID 132503077
(4-bromophenyl)-(2-iodophenyl)diazene
CID 142736190

Frequently Asked Questions

What is the IUPAC name of bis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene?
The IUPAC name of bis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene (CID 141228523) is bis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene.
What is the SMILES notation for bis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene?
The canonical SMILES for bis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene is Brc1ccc(C#Cc2ccc(/N=N/c3ccc(C#Cc4ccc(Br)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene?
The InChIKey is XGPFEPFXIQYVPT-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H16Br2N2/c29-25-13-5-21(6-14-25)1-3-23-9-17-27(18-10-23)31-32-28-19-11-24(12-20-28)4-2-22-7-15-26(30)16-8-22/h5-20H/b32-31+.
What are the key properties of bis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene?
bis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene has a molecular weight of 540.26 g/mol, XLogP of 8.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene is sourced from PubChem (CID 141228523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).