bis(1,2-bis[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene);tetrakis(palladium);tetratetrafluoroborate

C60H52B4F16Pd4-4 — CID 53491375

IUPACbis(1,2-bis[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene);tetrakis(palladium);tetratetrafluoroborate
SMILESC(/C=C\c1ccccc1)=C/C=C/c1ccccc1/C=C/C=C/C=C/c1ccccc1.C(/C=C\c1ccccc1)=C/C=C/c1ccccc1/C=C/C=C\C=C\c1ccccc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Pd].[Pd].[Pd].[Pd]
InChIInChI=1S/2C30H26.4BF4.4Pd/c2*1(7-17-27-19-9-5-10-20-27)3-13-23-29-25-15-16-26-30(29)24-14-4-2-8-18-28-21-11-6-12-22-28;4*2-1(3,4)5;;;;/h2*1-26H;;;;;;;;/q;;4*-1;;;;/b3-1+,4-2+,17-7-,18-8+,23-13+,24-14+;3-1-,4-2-,17-7-,18-8+,23-13+,24-14+;;;;;;;;
InChIKeyCULDBUCZQJWNHE-MXXYGTMBSA-N
MW1545.97 g/mol
LogP21.69
Rot. Bonds16

About bis(1,2-bis[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene);tetrakis(palladium);tetratetrafluoroborate

bis(1,2-bis[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene);tetrakis(palladium);tetratetrafluoroborate (PubChem CID 53491375) has the molecular formula C60H52B4F16Pd4-4 and a molecular weight of 1545.97 g/mol. Its IUPAC name is bis(1,2-bis[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene);tetrakis(palladium);tetratetrafluoroborate.

Molecular Properties

Compound Namebis(1,2-bis[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene);tetrakis(palladium);tetratetrafluoroborate
PubChem CID53491375
Molecular FormulaC60H52B4F16Pd4-4
Molecular Weight1545.97 g/mol
Exact Mass1544.03
IUPAC Namebis(1,2-bis[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene);tetrakis(palladium);tetratetrafluoroborate
SMILESC(/C=C\c1ccccc1)=C/C=C/c1ccccc1/C=C/C=C/C=C/c1ccccc1.C(/C=C\c1ccccc1)=C/C=C/c1ccccc1/C=C/C=C\C=C\c1ccccc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Pd].[Pd].[Pd].[Pd]
InChIInChI=1S/2C30H26.4BF4.4Pd/c2*1(7-17-27-19-9-5-10-20-27)3-13-23-29-25-15-16-26-30(29)24-14-4-2-8-18-28-21-11-6-12-22-28;4*2-1(3,4)5;;;;/h2*1-26H;;;;;;;;/q;;4*-1;;;;/b3-1+,4-2+,17-7-,18-8+,23-13+,24-14+;3-1-,4-2-,17-7-,18-8+,23-13+,24-14+;;;;;;;;
InChIKeyCULDBUCZQJWNHE-MXXYGTMBSA-N
XLogP21.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001545.97
LogP ≤ 521.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
1-[(1E,11E)-1,12-diphenyl-7-[2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]dodeca-1,11-dien-6-yl]-2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene;tetrakis(palladium);ditetrafluoroborate
CID 53495125
azane;1,1'-biphenyl;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene
CID 88641143
N,N-diphenyl-4-[(1E,3E)-4-[2-[(1E,3E)-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]aniline
CID 153296835
bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane
CID 68618408
[(1E,3Z)-hexa-1,3,5-trienyl]benzene
CID 12714123
1-phenyl-4-[(1Z,3E)-4-(4-phenylphenyl)buta-1,3-dienyl]benzene
CID 54609084
(1Z,3Z)-4-phenylbuta-1,3-diene-1-thiol
CID 11982546
[(1E,3Z)-4-bromobuta-1,3-dienyl]benzene
CID 11708291
1,2-bis[(1E)-4-(4-methoxyphenyl)buta-1,3-dienyl]benzene
CID 53491376

Frequently Asked Questions

What is the IUPAC name of bis(1,2-bis[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene);tetrakis(palladium);tetratetrafluoroborate?
The IUPAC name of bis(1,2-bis[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene);tetrakis(palladium);tetratetrafluoroborate (CID 53491375) is bis(1,2-bis[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene);tetrakis(palladium);tetratetrafluoroborate.
What is the SMILES notation for bis(1,2-bis[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene);tetrakis(palladium);tetratetrafluoroborate?
The canonical SMILES for bis(1,2-bis[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene);tetrakis(palladium);tetratetrafluoroborate is C(/C=C\c1ccccc1)=C/C=C/c1ccccc1/C=C/C=C/C=C/c1ccccc1.C(/C=C\c1ccccc1)=C/C=C/c1ccccc1/C=C/C=C\C=C\c1ccccc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Pd].[Pd].[Pd].[Pd].
What is the InChIKey of bis(1,2-bis[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene);tetrakis(palladium);tetratetrafluoroborate?
The InChIKey is CULDBUCZQJWNHE-MXXYGTMBSA-N. The full InChI is InChI=1S/2C30H26.4BF4.4Pd/c2*1(7-17-27-19-9-5-10-20-27)3-13-23-29-25-15-16-26-30(29)24-14-4-2-8-18-28-21-11-6-12-22-28;4*2-1(3,4)5;;;;/h2*1-26H;;;;;;;;/q;;4*-1;;;;/b3-1+,4-2+,17-7-,18-8+,23-13+,24-14+;3-1-,4-2-,17-7-,18-8+,23-13+,24-14+;;;;;;;;.
What are the key properties of bis(1,2-bis[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene);tetrakis(palladium);tetratetrafluoroborate?
bis(1,2-bis[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene);tetrakis(palladium);tetratetrafluoroborate has a molecular weight of 1545.97 g/mol, XLogP of 21.69, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-bis[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene);tetrakis(palladium);tetratetrafluoroborate is sourced from PubChem (CID 53491375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).