tris(acetonitrile);bis(22,22-dimethyl-14,17,27,30-tetraoxa-8,36,45-triazahexacyclo[32.2.2.27,10.218,21.223,26.12,6]pentatetraconta-1(36),2(45),3,5,7,9,18(42),19,21(41),23,25,34,37,39,43-pentadecaene);ethoxyethane;bis(palladium(2+));tetratetrafluoroborate

C94H115B4F16N9O10Pd2 — CID 139155313

IUPACtris(acetonitrile);bis(22,22-dimethyl-14,17,27,30-tetraoxa-8,36,45-triazahexacyclo[32.2.2.27,10.218,21.223,26.12,6]pentatetraconta-1(36),2(45),3,5,7,9,18(42),19,21(41),23,25,34,37,39,43-pentadecaene);ethoxyethane;bis(palladium(2+));tetratetrafluoroborate
SMILESCC#N.CC#N.CC#N.CC1(C)c2ccc(cc2)OCCOCCCc2ccc(nc2)-c2cccc(n2)-c2ccc(cn2)CCCOCCOc2ccc1cc2.CC1(C)c2ccc(cc2)OCCOCCCc2ccc(nc2)-c2cccc(n2)-c2ccc(cn2)CCCOCCOc2ccc1cc2.CCOCC.CCOCC.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2].[Pd+2]
InChIInChI=1S/2C40H43N3O4.2C4H10O.3C2H3N.4BF4.2Pd/c2*1-40(2)32-12-16-34(17-13-32)46-26-24-44-22-4-6-30-10-20-36(41-28-30)38-8-3-9-39(43-38)37-21-11-31(29-42-37)7-5-23-45-25-27-47-35-18-14-33(40)15-19-35;2*1-3-5-4-2;3*1-2-3;4*2-1(3,4)5;;/h2*3,8-21,28-29H,4-7,22-27H2,1-2H3;2*3-4H2,1-2H3;3*1H3;;;;;;/q;;;;;;;4*-1;2*+2
InChIKeyVMLZANSOFBXADU-UHFFFAOYSA-N
MW2091.06 g/mol
LogP24.67
Rot. Bonds4

About tris(acetonitrile);bis(22,22-dimethyl-14,17,27,30-tetraoxa-8,36,45-triazahexacyclo[32.2.2.27,10.218,21.223,26.12,6]pentatetraconta-1(36),2(45),3,5,7,9,18(42),19,21(41),23,25,34,37,39,43-pentadecaene);ethoxyethane;bis(palladium(2+));tetratetrafluoroborate

tris(acetonitrile);bis(22,22-dimethyl-14,17,27,30-tetraoxa-8,36,45-triazahexacyclo[32.2.2.27,10.218,21.223,26.12,6]pentatetraconta-1(36),2(45),3,5,7,9,18(42),19,21(41),23,25,34,37,39,43-pentadecaene);ethoxyethane;bis(palladium(2+));tetratetrafluoroborate (PubChem CID 139155313) has the molecular formula C94H115B4F16N9O10Pd2 and a molecular weight of 2091.06 g/mol. Its IUPAC name is tris(acetonitrile);bis(22,22-dimethyl-14,17,27,30-tetraoxa-8,36,45-triazahexacyclo[32.2.2.27,10.218,21.223,26.12,6]pentatetraconta-1(36),2(45),3,5,7,9,18(42),19,21(41),23,25,34,37,39,43-pentadecaene);ethoxyethane;bis(palladium(2+));tetratetrafluoroborate.

Molecular Properties

Compound Nametris(acetonitrile);bis(22,22-dimethyl-14,17,27,30-tetraoxa-8,36,45-triazahexacyclo[32.2.2.27,10.218,21.223,26.12,6]pentatetraconta-1(36),2(45),3,5,7,9,18(42),19,21(41),23,25,34,37,39,43-pentadecaene);ethoxyethane;bis(palladium(2+));tetratetrafluoroborate
PubChem CID139155313
Molecular FormulaC94H115B4F16N9O10Pd2
Molecular Weight2091.06 g/mol
Exact Mass2089.70
IUPAC Nametris(acetonitrile);bis(22,22-dimethyl-14,17,27,30-tetraoxa-8,36,45-triazahexacyclo[32.2.2.27,10.218,21.223,26.12,6]pentatetraconta-1(36),2(45),3,5,7,9,18(42),19,21(41),23,25,34,37,39,43-pentadecaene);ethoxyethane;bis(palladium(2+));tetratetrafluoroborate
SMILESCC#N.CC#N.CC#N.CC1(C)c2ccc(cc2)OCCOCCCc2ccc(nc2)-c2cccc(n2)-c2ccc(cn2)CCCOCCOc2ccc1cc2.CC1(C)c2ccc(cc2)OCCOCCCc2ccc(nc2)-c2cccc(n2)-c2ccc(cn2)CCCOCCOc2ccc1cc2.CCOCC.CCOCC.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2].[Pd+2]
InChIInChI=1S/2C40H43N3O4.2C4H10O.3C2H3N.4BF4.2Pd/c2*1-40(2)32-12-16-34(17-13-32)46-26-24-44-22-4-6-30-10-20-36(41-28-30)38-8-3-9-39(43-38)37-21-11-31(29-42-37)7-5-23-45-25-27-47-35-18-14-33(40)15-19-35;2*1-3-5-4-2;3*1-2-3;4*2-1(3,4)5;;/h2*3,8-21,28-29H,4-7,22-27H2,1-2H3;2*3-4H2,1-2H3;3*1H3;;;;;;/q;;;;;;;4*-1;2*+2
InChIKeyVMLZANSOFBXADU-UHFFFAOYSA-N
XLogP24.67
TPSA241.01 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds4
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002091.06
LogP ≤ 524.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tris(acetonitrile);bis(22,22-dimethyl-14,17,27,30-tetraoxa-8,36,45-triazahexacyclo[32.2.2.27,10.218,21.223,26.12,6]pentatetraconta-1(36),2(45),3,5,7,9,18(42),19,21(41),23,25,34,37,39,43-pentadecaene);ethoxyethane;bis(palladium(2+));tetratetrafluoroborate with MolForge

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Related Compounds

3-Butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine
CID 139186101
Tetraoxidanium;dizinc;tetrakis(acetonitrile);ethoxyethane;3,22,38,57,76,79,85,88-octamethyl-6,9,16,19,41,44,51,54-octaoxa-26,34,61,69,73,82-hexazaundecacyclo[66.2.2.22,5.220,23.224,27.233,36.237,40.255,58.259,62.128,32.163,67]octaoctaconta-1(70),2(88),3,5(87),20,22,24,26,28(82),29,31,33,35,37(79),38,40(78),55(77),56,58(76),59,61,63,65,67(73),68,71,74,80,83,85-triacontaene;tetrakis(trifluoromethanesulfonate)
CID 168303788
34,34-Dimethyl-24,29,39,44-tetraoxa-9,12-diazanonacyclo[43.2.2.220,23.230,33.235,38.16,10.111,15.02,7.014,19]heptapentaconta-1(47),2,4,6(57),7,9,11,13,15(56),16,18,20(55),21,23(54),30,32,35,37,45,48,50,52-docosaene;iron(2+);bis(propan-2-one);bis(2-pyridin-2-ylpyridine);dihexafluorophosphate
CID 139115383
Cobalt(3+);35,35-dimethyl-24,27,30,40,43,46-hexaoxa-9,12-diazanonacyclo[45.2.2.220,23.231,34.236,39.16,10.111,15.02,7.014,19]nonapentaconta-1(49),2,4,6(59),7,9,11,13,15(58),16,18,20(57),21,23(56),31,33,36,38,47,50,52,54-docosaene;bis(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);bis(propan-2-one);trihexafluorophosphate
CID 139115384
bis[5,5"-bis-(4-methoxy-2,6-dimethylphenyl)-[2,2':6,2"]terpyridine]iron(II) hexafluorophosphate hexa-acetonitrile solvate
CID 139160959
bis[5,5"-bis-(4-methoxy-2,6-dimethylphenyl)-[2,2':6,2"]terpyridine]cobalt(II) hexafluorophosphate hexa-acetonitrile solvate
CID 139160960
bis[5,5"-bis-(4-methoxy-2,6-dimethylphenyl)-[2,2':6,2"]terpyridine]ruthenium(II) hexafluorophosphate hexa-acetonitrile solvate
CID 139160961
bis[5,5"-bis-(4-methoxy-2,6-dimethylphenyl)-[2,2':6,2"]terpyridine]osmium(II) hexafluorophosphate hexa-acetonitrile solvate
CID 139160962
Cobalt(2+);methanol;bis(4-(2-naphthalen-2-yloxyethoxy)-2,6-dipyridin-2-ylpyridine);ditetrafluoroborate
CID 139173281
Cobalt(2+);bis(4-(2-naphthalen-2-yloxyethoxy)-2,6-dipyridin-2-ylpyridine);ditetrafluoroborate
CID 139173283
4-[2-[2-[2-[3-[6-[5-[3-[2-[2-[2-[(2,6-Dipyridin-2-yl-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]phenyl]-2-pyridinyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]-2,6-dipyridin-2-ylpyridine;iron(2+);propan-2-one;dihexafluorophosphate
CID 139184907
Ethyl 4-[4-[10,15,20-tris[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenoxy]butanoate;4-pyridin-4-ylpyridine;ZINC
CID 139204755

Frequently Asked Questions

What is the IUPAC name of tris(acetonitrile);bis(22,22-dimethyl-14,17,27,30-tetraoxa-8,36,45-triazahexacyclo[32.2.2.27,10.218,21.223,26.12,6]pentatetraconta-1(36),2(45),3,5,7,9,18(42),19,21(41),23,25,34,37,39,43-pentadecaene);ethoxyethane;bis(palladium(2+));tetratetrafluoroborate?
The IUPAC name of tris(acetonitrile);bis(22,22-dimethyl-14,17,27,30-tetraoxa-8,36,45-triazahexacyclo[32.2.2.27,10.218,21.223,26.12,6]pentatetraconta-1(36),2(45),3,5,7,9,18(42),19,21(41),23,25,34,37,39,43-pentadecaene);ethoxyethane;bis(palladium(2+));tetratetrafluoroborate (CID 139155313) is tris(acetonitrile);bis(22,22-dimethyl-14,17,27,30-tetraoxa-8,36,45-triazahexacyclo[32.2.2.27,10.218,21.223,26.12,6]pentatetraconta-1(36),2(45),3,5,7,9,18(42),19,21(41),23,25,34,37,39,43-pentadecaene);ethoxyethane;bis(palladium(2+));tetratetrafluoroborate.
What is the SMILES notation for tris(acetonitrile);bis(22,22-dimethyl-14,17,27,30-tetraoxa-8,36,45-triazahexacyclo[32.2.2.27,10.218,21.223,26.12,6]pentatetraconta-1(36),2(45),3,5,7,9,18(42),19,21(41),23,25,34,37,39,43-pentadecaene);ethoxyethane;bis(palladium(2+));tetratetrafluoroborate?
The canonical SMILES for tris(acetonitrile);bis(22,22-dimethyl-14,17,27,30-tetraoxa-8,36,45-triazahexacyclo[32.2.2.27,10.218,21.223,26.12,6]pentatetraconta-1(36),2(45),3,5,7,9,18(42),19,21(41),23,25,34,37,39,43-pentadecaene);ethoxyethane;bis(palladium(2+));tetratetrafluoroborate is CC#N.CC#N.CC#N.CC1(C)c2ccc(cc2)OCCOCCCc2ccc(nc2)-c2cccc(n2)-c2ccc(cn2)CCCOCCOc2ccc1cc2.CC1(C)c2ccc(cc2)OCCOCCCc2ccc(nc2)-c2cccc(n2)-c2ccc(cn2)CCCOCCOc2ccc1cc2.CCOCC.CCOCC.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2].[Pd+2].
What is the InChIKey of tris(acetonitrile);bis(22,22-dimethyl-14,17,27,30-tetraoxa-8,36,45-triazahexacyclo[32.2.2.27,10.218,21.223,26.12,6]pentatetraconta-1(36),2(45),3,5,7,9,18(42),19,21(41),23,25,34,37,39,43-pentadecaene);ethoxyethane;bis(palladium(2+));tetratetrafluoroborate?
The InChIKey is VMLZANSOFBXADU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H43N3O4.2C4H10O.3C2H3N.4BF4.2Pd/c2*1-40(2)32-12-16-34(17-13-32)46-26-24-44-22-4-6-30-10-20-36(41-28-30)38-8-3-9-39(43-38)37-21-11-31(29-42-37)7-5-23-45-25-27-47-35-18-14-33(40)15-19-35;2*1-3-5-4-2;3*1-2-3;4*2-1(3,4)5;;/h2*3,8-21,28-29H,4-7,22-27H2,1-2H3;2*3-4H2,1-2H3;3*1H3;;;;;;/q;;;;;;;4*-1;2*+2.
What are the key properties of tris(acetonitrile);bis(22,22-dimethyl-14,17,27,30-tetraoxa-8,36,45-triazahexacyclo[32.2.2.27,10.218,21.223,26.12,6]pentatetraconta-1(36),2(45),3,5,7,9,18(42),19,21(41),23,25,34,37,39,43-pentadecaene);ethoxyethane;bis(palladium(2+));tetratetrafluoroborate?
tris(acetonitrile);bis(22,22-dimethyl-14,17,27,30-tetraoxa-8,36,45-triazahexacyclo[32.2.2.27,10.218,21.223,26.12,6]pentatetraconta-1(36),2(45),3,5,7,9,18(42),19,21(41),23,25,34,37,39,43-pentadecaene);ethoxyethane;bis(palladium(2+));tetratetrafluoroborate has a molecular weight of 2091.06 g/mol, XLogP of 24.67, 4 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tris(acetonitrile);bis(22,22-dimethyl-14,17,27,30-tetraoxa-8,36,45-triazahexacyclo[32.2.2.27,10.218,21.223,26.12,6]pentatetraconta-1(36),2(45),3,5,7,9,18(42),19,21(41),23,25,34,37,39,43-pentadecaene);ethoxyethane;bis(palladium(2+));tetratetrafluoroborate is sourced from PubChem (CID 139155313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).