tetrakis(acetonitrile);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);bis(ethane-1,2-diamine);bis(palladium(2+));bis(4-pyridin-4-yl-1-[(4-pyridin-4-ylphenyl)methyl]pyridin-1-ium);hexakis(trifluoromethanesulfonate)

C118H144F18N14O38Pd2S6 — CID 139126679

IUPACtetrakis(acetonitrile);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);bis(ethane-1,2-diamine);bis(palladium(2+));bis(4-pyridin-4-yl-1-[(4-pyridin-4-ylphenyl)methyl]pyridin-1-ium);hexakis(trifluoromethanesulfonate)
SMILESCC#N.CC#N.CC#N.CC#N.NCCN.NCCN.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2].[Pd+2].c1cc(-c2ccc(C[n+]3ccc(-c4ccncc4)cc3)cc2)ccn1.c1cc(-c2ccc(C[n+]3ccc(-c4ccncc4)cc3)cc2)ccn1.c1cc2ccc1OCCOCCOCCOCCOc1ccc(cc1)OCCOCCOCCOCCO2.c1cc2ccc1OCCOCCOCCOCCOc1ccc(cc1)OCCOCCOCCOCCO2
InChIInChI=1S/2C28H40O10.2C22H18N3.2C2H8N2.4C2H3N.6CHF3O3S.2Pd/c2*1-2-26-4-3-25(1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-5-7-28(8-6-27)38-24-20-34-16-12-30-10-14-32-18-22-36-26;2*1-3-19(20-5-11-23-12-6-20)4-2-18(1)17-25-15-9-22(10-16-25)21-7-13-24-14-8-21;2*3-1-2-4;4*1-2-3;6*2-1(3,4)8(5,6)7;;/h2*1-8H,9-24H2;2*1-16H,17H2;2*1-4H2;4*1H3;6*(H,5,6,7);;/q;;2*+1;;;;;;;;;;;;;2*+2/p-6
InChIKeyJGXGVGACSLNVSM-UHFFFAOYSA-H
MW3113.72 g/mol
LogP14.55
Rot. Bonds10

About tetrakis(acetonitrile);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);bis(ethane-1,2-diamine);bis(palladium(2+));bis(4-pyridin-4-yl-1-[(4-pyridin-4-ylphenyl)methyl]pyridin-1-ium);hexakis(trifluoromethanesulfonate)

tetrakis(acetonitrile);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);bis(ethane-1,2-diamine);bis(palladium(2+));bis(4-pyridin-4-yl-1-[(4-pyridin-4-ylphenyl)methyl]pyridin-1-ium);hexakis(trifluoromethanesulfonate) (PubChem CID 139126679) has the molecular formula C118H144F18N14O38Pd2S6 and a molecular weight of 3113.72 g/mol. Its IUPAC name is tetrakis(acetonitrile);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);bis(ethane-1,2-diamine);bis(palladium(2+));bis(4-pyridin-4-yl-1-[(4-pyridin-4-ylphenyl)methyl]pyridin-1-ium);hexakis(trifluoromethanesulfonate).

Molecular Properties

Compound Nametetrakis(acetonitrile);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);bis(ethane-1,2-diamine);bis(palladium(2+));bis(4-pyridin-4-yl-1-[(4-pyridin-4-ylphenyl)methyl]pyridin-1-ium);hexakis(trifluoromethanesulfonate)
PubChem CID139126679
Molecular FormulaC118H144F18N14O38Pd2S6
Molecular Weight3113.72 g/mol
Exact Mass3110.59
IUPAC Nametetrakis(acetonitrile);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);bis(ethane-1,2-diamine);bis(palladium(2+));bis(4-pyridin-4-yl-1-[(4-pyridin-4-ylphenyl)methyl]pyridin-1-ium);hexakis(trifluoromethanesulfonate)
SMILESCC#N.CC#N.CC#N.CC#N.NCCN.NCCN.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2].[Pd+2].c1cc(-c2ccc(C[n+]3ccc(-c4ccncc4)cc3)cc2)ccn1.c1cc(-c2ccc(C[n+]3ccc(-c4ccncc4)cc3)cc2)ccn1.c1cc2ccc1OCCOCCOCCOCCOc1ccc(cc1)OCCOCCOCCOCCO2.c1cc2ccc1OCCOCCOCCOCCOc1ccc(cc1)OCCOCCOCCOCCO2
InChIInChI=1S/2C28H40O10.2C22H18N3.2C2H8N2.4C2H3N.6CHF3O3S.2Pd/c2*1-2-26-4-3-25(1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-5-7-28(8-6-27)38-24-20-34-16-12-30-10-14-32-18-22-36-26;2*1-3-19(20-5-11-23-12-6-20)4-2-18(1)17-25-15-9-22(10-16-25)21-7-13-24-14-8-21;2*3-1-2-4;4*1-2-3;6*2-1(3,4)8(5,6)7;;/h2*1-8H,9-24H2;2*1-16H,17H2;2*1-4H2;4*1H3;6*(H,5,6,7);;/q;;2*+1;;;;;;;;;;;;;2*+2/p-6
InChIKeyJGXGVGACSLNVSM-UHFFFAOYSA-H
XLogP14.55
TPSA786.36 Ų
H-Bond Donors4
H-Bond Acceptors50
Rotatable Bonds10
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003113.72
LogP ≤ 514.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tetrakis(acetonitrile);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);bis(ethane-1,2-diamine);bis(palladium(2+));bis(4-pyridin-4-yl-1-[(4-pyridin-4-ylphenyl)methyl]pyridin-1-ium);hexakis(trifluoromethanesulfonate) with MolForge

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Related Compounds

Bis(1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium);14-[[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene;octakis(trifluoromethanesulfonate)
CID 11982374
Bis(1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium);14-[[4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene;octakis(trifluoromethanesulfonate)
CID 11982389
Bis(1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium);14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene;octakis(trifluoromethanesulfonate)
CID 11982677
1-[(4-Tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium;14-[[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene;tetrakis(trifluoromethanesulfonate)
CID 11982742
1-[(4-Tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;tetrakis(trifluoromethanesulfonate)
CID 56647165

Frequently Asked Questions

What is the IUPAC name of tetrakis(acetonitrile);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);bis(ethane-1,2-diamine);bis(palladium(2+));bis(4-pyridin-4-yl-1-[(4-pyridin-4-ylphenyl)methyl]pyridin-1-ium);hexakis(trifluoromethanesulfonate)?
The IUPAC name of tetrakis(acetonitrile);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);bis(ethane-1,2-diamine);bis(palladium(2+));bis(4-pyridin-4-yl-1-[(4-pyridin-4-ylphenyl)methyl]pyridin-1-ium);hexakis(trifluoromethanesulfonate) (CID 139126679) is tetrakis(acetonitrile);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);bis(ethane-1,2-diamine);bis(palladium(2+));bis(4-pyridin-4-yl-1-[(4-pyridin-4-ylphenyl)methyl]pyridin-1-ium);hexakis(trifluoromethanesulfonate).
What is the SMILES notation for tetrakis(acetonitrile);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);bis(ethane-1,2-diamine);bis(palladium(2+));bis(4-pyridin-4-yl-1-[(4-pyridin-4-ylphenyl)methyl]pyridin-1-ium);hexakis(trifluoromethanesulfonate)?
The canonical SMILES for tetrakis(acetonitrile);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);bis(ethane-1,2-diamine);bis(palladium(2+));bis(4-pyridin-4-yl-1-[(4-pyridin-4-ylphenyl)methyl]pyridin-1-ium);hexakis(trifluoromethanesulfonate) is CC#N.CC#N.CC#N.CC#N.NCCN.NCCN.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2].[Pd+2].c1cc(-c2ccc(C[n+]3ccc(-c4ccncc4)cc3)cc2)ccn1.c1cc(-c2ccc(C[n+]3ccc(-c4ccncc4)cc3)cc2)ccn1.c1cc2ccc1OCCOCCOCCOCCOc1ccc(cc1)OCCOCCOCCOCCO2.c1cc2ccc1OCCOCCOCCOCCOc1ccc(cc1)OCCOCCOCCOCCO2.
What is the InChIKey of tetrakis(acetonitrile);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);bis(ethane-1,2-diamine);bis(palladium(2+));bis(4-pyridin-4-yl-1-[(4-pyridin-4-ylphenyl)methyl]pyridin-1-ium);hexakis(trifluoromethanesulfonate)?
The InChIKey is JGXGVGACSLNVSM-UHFFFAOYSA-H. The full InChI is InChI=1S/2C28H40O10.2C22H18N3.2C2H8N2.4C2H3N.6CHF3O3S.2Pd/c2*1-2-26-4-3-25(1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-5-7-28(8-6-27)38-24-20-34-16-12-30-10-14-32-18-22-36-26;2*1-3-19(20-5-11-23-12-6-20)4-2-18(1)17-25-15-9-22(10-16-25)21-7-13-24-14-8-21;2*3-1-2-4;4*1-2-3;6*2-1(3,4)8(5,6)7;;/h2*1-8H,9-24H2;2*1-16H,17H2;2*1-4H2;4*1H3;6*(H,5,6,7);;/q;;2*+1;;;;;;;;;;;;;2*+2/p-6.
What are the key properties of tetrakis(acetonitrile);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);bis(ethane-1,2-diamine);bis(palladium(2+));bis(4-pyridin-4-yl-1-[(4-pyridin-4-ylphenyl)methyl]pyridin-1-ium);hexakis(trifluoromethanesulfonate)?
tetrakis(acetonitrile);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);bis(ethane-1,2-diamine);bis(palladium(2+));bis(4-pyridin-4-yl-1-[(4-pyridin-4-ylphenyl)methyl]pyridin-1-ium);hexakis(trifluoromethanesulfonate) has a molecular weight of 3113.72 g/mol, XLogP of 14.55, 10 rotatable bonds, 4 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(acetonitrile);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);bis(ethane-1,2-diamine);bis(palladium(2+));bis(4-pyridin-4-yl-1-[(4-pyridin-4-ylphenyl)methyl]pyridin-1-ium);hexakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139126679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).