bromogold;bis(1,3,4-triphenylbuta-1,3-dien-2-ylbenzene)

C56H40Au2Br2-4 — CID 134901589

IUPACbromogold;bis(1,3,4-triphenylbuta-1,3-dien-2-ylbenzene)
SMILESBr[Au].Br[Au].[C-](=C(C(=[C-]/c1ccccc1)/c1ccccc1)\c1ccccc1)\c1ccccc1.[C-](=C(C(=[C-]/c1ccccc1)/c1ccccc1)\c1ccccc1)\c1ccccc1
InChIInChI=1S/2C28H20.2Au.2BrH/c2*1-5-13-23(14-6-1)21-27(25-17-9-3-10-18-25)28(26-19-11-4-12-20-26)22-24-15-7-2-8-16-24;;;;/h2*1-20H;;;2*1H/q2*-2;2*+1;;/p-2
InChIKeyZHKRLYNOTNQJAQ-UHFFFAOYSA-L
MW1266.68 g/mol
LogP15.40
Rot. Bonds10

About bromogold;bis(1,3,4-triphenylbuta-1,3-dien-2-ylbenzene)

bromogold;bis(1,3,4-triphenylbuta-1,3-dien-2-ylbenzene) (PubChem CID 134901589) has the molecular formula C56H40Au2Br2-4 and a molecular weight of 1266.68 g/mol. Its IUPAC name is bromogold;bis(1,3,4-triphenylbuta-1,3-dien-2-ylbenzene).

Molecular Properties

Compound Namebromogold;bis(1,3,4-triphenylbuta-1,3-dien-2-ylbenzene)
PubChem CID134901589
Molecular FormulaC56H40Au2Br2-4
Molecular Weight1266.68 g/mol
Exact Mass1264.09
IUPAC Namebromogold;bis(1,3,4-triphenylbuta-1,3-dien-2-ylbenzene)
SMILESBr[Au].Br[Au].[C-](=C(C(=[C-]/c1ccccc1)/c1ccccc1)\c1ccccc1)\c1ccccc1.[C-](=C(C(=[C-]/c1ccccc1)/c1ccccc1)\c1ccccc1)\c1ccccc1
InChIInChI=1S/2C28H20.2Au.2BrH/c2*1-5-13-23(14-6-1)21-27(25-17-9-3-10-18-25)28(26-19-11-4-12-20-26)22-24-15-7-2-8-16-24;;;;/h2*1-20H;;;2*1H/q2*-2;2*+1;;/p-2
InChIKeyZHKRLYNOTNQJAQ-UHFFFAOYSA-L
XLogP15.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001266.68
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

CID 10907978
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CID 135046555
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CID 23004392
CID 134888178
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CID 10961778
CID 10961778
CID 134888125
CID 134888125
bis(cyclopentane);1-phenylbut-1-en-2-ylbenzene;titanium(4+)
CID 23231490
bis(cyclopentane);1,2-diphenylethenylbenzene;zirconium(4+)
CID 23229363
1,2-diphenylethane-1,2-di(18O2)one
CID 101209635
CID 12505640
CID 12505640
(Z)-1,2-diphenylethene-1,2-diol
CID 11012436

Frequently Asked Questions

What is the IUPAC name of bromogold;bis(1,3,4-triphenylbuta-1,3-dien-2-ylbenzene)?
The IUPAC name of bromogold;bis(1,3,4-triphenylbuta-1,3-dien-2-ylbenzene) (CID 134901589) is bromogold;bis(1,3,4-triphenylbuta-1,3-dien-2-ylbenzene).
What is the SMILES notation for bromogold;bis(1,3,4-triphenylbuta-1,3-dien-2-ylbenzene)?
The canonical SMILES for bromogold;bis(1,3,4-triphenylbuta-1,3-dien-2-ylbenzene) is Br[Au].Br[Au].[C-](=C(C(=[C-]/c1ccccc1)/c1ccccc1)\c1ccccc1)\c1ccccc1.[C-](=C(C(=[C-]/c1ccccc1)/c1ccccc1)\c1ccccc1)\c1ccccc1.
What is the InChIKey of bromogold;bis(1,3,4-triphenylbuta-1,3-dien-2-ylbenzene)?
The InChIKey is ZHKRLYNOTNQJAQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H20.2Au.2BrH/c2*1-5-13-23(14-6-1)21-27(25-17-9-3-10-18-25)28(26-19-11-4-12-20-26)22-24-15-7-2-8-16-24;;;;/h2*1-20H;;;2*1H/q2*-2;2*+1;;/p-2.
What are the key properties of bromogold;bis(1,3,4-triphenylbuta-1,3-dien-2-ylbenzene)?
bromogold;bis(1,3,4-triphenylbuta-1,3-dien-2-ylbenzene) has a molecular weight of 1266.68 g/mol, XLogP of 15.40, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromogold;bis(1,3,4-triphenylbuta-1,3-dien-2-ylbenzene) is sourced from PubChem (CID 134901589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).