barium(2+);bis(1,3-diphenylprop-2-enylbenzene)

C42H34Ba — CID 154250998

IUPACbarium(2+);bis(1,3-diphenylprop-2-enylbenzene)
SMILES[Ba+2].[C-](=C/C(c1ccccc1)c1ccccc1)\c1ccccc1.[C-](=C\C(c1ccccc1)c1ccccc1)\c1ccccc1
InChIInChI=1S/2C21H17.Ba/c2*1-4-10-18(11-5-1)16-17-21(19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h2*1-15,17,21H;/q2*-1;+2
InChIKeyXRDARFZIAATLOD-UHFFFAOYSA-N
MW676.06 g/mol
LogP10.07
Rot. Bonds8

About barium(2+);bis(1,3-diphenylprop-2-enylbenzene)

barium(2+);bis(1,3-diphenylprop-2-enylbenzene) (PubChem CID 154250998) has the molecular formula C42H34Ba and a molecular weight of 676.06 g/mol. Its IUPAC name is barium(2+);bis(1,3-diphenylprop-2-enylbenzene).

Molecular Properties

Compound Namebarium(2+);bis(1,3-diphenylprop-2-enylbenzene)
PubChem CID154250998
Molecular FormulaC42H34Ba
Molecular Weight676.06 g/mol
Exact Mass676.17
IUPAC Namebarium(2+);bis(1,3-diphenylprop-2-enylbenzene)
SMILES[Ba+2].[C-](=C/C(c1ccccc1)c1ccccc1)\c1ccccc1.[C-](=C\C(c1ccccc1)c1ccccc1)\c1ccccc1
InChIInChI=1S/2C21H17.Ba/c2*1-4-10-18(11-5-1)16-17-21(19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h2*1-15,17,21H;/q2*-1;+2
InChIKeyXRDARFZIAATLOD-UHFFFAOYSA-N
XLogP10.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.06
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4,4-diphenylbut-2-enal
CID 154401916
(4-chloro-1-phenylbut-2-enyl)benzene
CID 57017373
(2S)-2-iodo-2-phenylacetic acid
CID 142067651
1-iodoprop-2-enylbenzene
CID 21195039
phenyl(sulfanyl)methanol;phosphorous acid
CID 173449716
(1-iodo-2-prop-2-enylpent-4-enyl)benzene
CID 141223385
[(Z)-3-nitro-1-phenylbut-2-enyl]benzene
CID 107293064
lithium benzhydrylbenzene
CID 18381038
azane;benzhydrylbenzene
CID 70581647
1-fluoro-4-[(E)-1-iodo-3,3-diphenylprop-1-enyl]benzene
CID 57332043
dichlororuthenium;1-phenylprop-2-enylbenzene
CID 175974276
N-[(Z)-2,2-diphenylethylideneamino]-N-phenylaniline
CID 6306927

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(1,3-diphenylprop-2-enylbenzene)?
The IUPAC name of barium(2+);bis(1,3-diphenylprop-2-enylbenzene) (CID 154250998) is barium(2+);bis(1,3-diphenylprop-2-enylbenzene).
What is the SMILES notation for barium(2+);bis(1,3-diphenylprop-2-enylbenzene)?
The canonical SMILES for barium(2+);bis(1,3-diphenylprop-2-enylbenzene) is [Ba+2].[C-](=C/C(c1ccccc1)c1ccccc1)\c1ccccc1.[C-](=C\C(c1ccccc1)c1ccccc1)\c1ccccc1.
What is the InChIKey of barium(2+);bis(1,3-diphenylprop-2-enylbenzene)?
The InChIKey is XRDARFZIAATLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17.Ba/c2*1-4-10-18(11-5-1)16-17-21(19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h2*1-15,17,21H;/q2*-1;+2.
What are the key properties of barium(2+);bis(1,3-diphenylprop-2-enylbenzene)?
barium(2+);bis(1,3-diphenylprop-2-enylbenzene) has a molecular weight of 676.06 g/mol, XLogP of 10.07, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(1,3-diphenylprop-2-enylbenzene) is sourced from PubChem (CID 154250998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).