bis(acetonitrile);octakis(1-benzyl-4-[3-(1-benzyltriazol-4-yl)phenyl]triazole);tetrakis(palladium(2+));octatetrafluoroborate;hydrate

C196H168B8F32N50OPd4 — CID 139161798

IUPACbis(acetonitrile);octakis(1-benzyl-4-[3-(1-benzyltriazol-4-yl)phenyl]triazole);tetrakis(palladium(2+));octatetrafluoroborate;hydrate
SMILESCC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.O.[Pd+2].[Pd+2].[Pd+2].[Pd+2].c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1
InChIInChI=1S/8C24H20N6.2C2H3N.8BF4.H2O.4Pd/c8*1-3-8-19(9-4-1)15-29-17-23(25-27-29)21-12-7-13-22(14-21)24-18-30(28-26-24)16-20-10-5-2-6-11-20;2*1-2-3;8*2-1(3,4)5;;;;;/h8*1-14,17-18H,15-16H2;2*1H3;;;;;;;;;1H2;;;;/q;;;;;;;;;;8*-1;;4*+2
InChIKeyKALFSKGGRQTNOS-UHFFFAOYSA-N
MW4359.96 g/mol
LogP45.03
Rot. Bonds48

About bis(acetonitrile);octakis(1-benzyl-4-[3-(1-benzyltriazol-4-yl)phenyl]triazole);tetrakis(palladium(2+));octatetrafluoroborate;hydrate

bis(acetonitrile);octakis(1-benzyl-4-[3-(1-benzyltriazol-4-yl)phenyl]triazole);tetrakis(palladium(2+));octatetrafluoroborate;hydrate (PubChem CID 139161798) has the molecular formula C196H168B8F32N50OPd4 and a molecular weight of 4359.96 g/mol. Its IUPAC name is bis(acetonitrile);octakis(1-benzyl-4-[3-(1-benzyltriazol-4-yl)phenyl]triazole);tetrakis(palladium(2+));octatetrafluoroborate;hydrate.

Molecular Properties

Compound Namebis(acetonitrile);octakis(1-benzyl-4-[3-(1-benzyltriazol-4-yl)phenyl]triazole);tetrakis(palladium(2+));octatetrafluoroborate;hydrate
PubChem CID139161798
Molecular FormulaC196H168B8F32N50OPd4
Molecular Weight4359.96 g/mol
Exact Mass4357.10
IUPAC Namebis(acetonitrile);octakis(1-benzyl-4-[3-(1-benzyltriazol-4-yl)phenyl]triazole);tetrakis(palladium(2+));octatetrafluoroborate;hydrate
SMILESCC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.O.[Pd+2].[Pd+2].[Pd+2].[Pd+2].c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1
InChIInChI=1S/8C24H20N6.2C2H3N.8BF4.H2O.4Pd/c8*1-3-8-19(9-4-1)15-29-17-23(25-27-29)21-12-7-13-22(14-21)24-18-30(28-26-24)16-20-10-5-2-6-11-20;2*1-2-3;8*2-1(3,4)5;;;;;/h8*1-14,17-18H,15-16H2;2*1H3;;;;;;;;;1H2;;;;/q;;;;;;;;;;8*-1;;4*+2
InChIKeyKALFSKGGRQTNOS-UHFFFAOYSA-N
XLogP45.03
TPSA570.44 Ų
H-Bond Donors
H-Bond Acceptors50
Rotatable Bonds48
Heavy Atoms291
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004359.96
LogP ≤ 545.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1050

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Related Compounds

1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenyl-ethyl]triazol-4-yl]-2-phenyl-ethyl]triazol-4-yl]propyl]-4-phenethyl-triazole
CID 45483271
1-[[3,5-Bis[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methyl]-4-(2,4-difluorophenyl)triazole
CID 101549334
1-Benzyl-4-[3,5-bis(trifluoromethyl)phenyl]triazole;4-benzyl-1,5-diphenyltriazole;1,4-dibenzyltriazole;1,4-diphenyltriazole
CID 159539170
1-Methyl-4-[4-[3,5,7-tris[4-(3-methyltriazol-4-yl)phenyl]-1-adamantyl]phenyl]triazole
CID 134843995
bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);nickel(2+);ditetrafluoroborate
CID 139139716
bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);cobalt(2+);ditetrafluoroborate
CID 139142137
bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);bis(cobalt(3+));dihydroxide;tetratetrafluoroborate
CID 139160097
bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);iron(4+);ditetrafluoroborate
CID 168338204
bis(acetonitrile);bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);iron(4+);ditetrafluoroborate
CID 168338205
4-phenyl-1-[[(1E,3E,5E,7Z)-2,5,6-tris[(4-phenyltriazol-1-yl)methyl]cycloocta-1,3,5,7-tetraen-1-yl]methyl]triazole
CID 168353654
1-(4-Fluorophenyl)-4-[4-[3,5,7-tris[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole
CID 44521573
1-[3,5-bis(trifluoromethyl)phenyl]-4-[3-[1-[(1R,2R)-2-[4-[3-[1-[3,5-bis(trifluoromethyl)phenyl]triazol-4-yl]phenyl]triazol-1-yl]cyclohexyl]triazol-4-yl]phenyl]triazole
CID 101891403

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);octakis(1-benzyl-4-[3-(1-benzyltriazol-4-yl)phenyl]triazole);tetrakis(palladium(2+));octatetrafluoroborate;hydrate?
The IUPAC name of bis(acetonitrile);octakis(1-benzyl-4-[3-(1-benzyltriazol-4-yl)phenyl]triazole);tetrakis(palladium(2+));octatetrafluoroborate;hydrate (CID 139161798) is bis(acetonitrile);octakis(1-benzyl-4-[3-(1-benzyltriazol-4-yl)phenyl]triazole);tetrakis(palladium(2+));octatetrafluoroborate;hydrate.
What is the SMILES notation for bis(acetonitrile);octakis(1-benzyl-4-[3-(1-benzyltriazol-4-yl)phenyl]triazole);tetrakis(palladium(2+));octatetrafluoroborate;hydrate?
The canonical SMILES for bis(acetonitrile);octakis(1-benzyl-4-[3-(1-benzyltriazol-4-yl)phenyl]triazole);tetrakis(palladium(2+));octatetrafluoroborate;hydrate is CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.O.[Pd+2].[Pd+2].[Pd+2].[Pd+2].c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccccc5)nn4)c3)nn2)cc1.
What is the InChIKey of bis(acetonitrile);octakis(1-benzyl-4-[3-(1-benzyltriazol-4-yl)phenyl]triazole);tetrakis(palladium(2+));octatetrafluoroborate;hydrate?
The InChIKey is KALFSKGGRQTNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/8C24H20N6.2C2H3N.8BF4.H2O.4Pd/c8*1-3-8-19(9-4-1)15-29-17-23(25-27-29)21-12-7-13-22(14-21)24-18-30(28-26-24)16-20-10-5-2-6-11-20;2*1-2-3;8*2-1(3,4)5;;;;;/h8*1-14,17-18H,15-16H2;2*1H3;;;;;;;;;1H2;;;;/q;;;;;;;;;;8*-1;;4*+2.
What are the key properties of bis(acetonitrile);octakis(1-benzyl-4-[3-(1-benzyltriazol-4-yl)phenyl]triazole);tetrakis(palladium(2+));octatetrafluoroborate;hydrate?
bis(acetonitrile);octakis(1-benzyl-4-[3-(1-benzyltriazol-4-yl)phenyl]triazole);tetrakis(palladium(2+));octatetrafluoroborate;hydrate has a molecular weight of 4359.96 g/mol, XLogP of 45.03, 48 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);octakis(1-benzyl-4-[3-(1-benzyltriazol-4-yl)phenyl]triazole);tetrakis(palladium(2+));octatetrafluoroborate;hydrate is sourced from PubChem (CID 139161798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).