bis(acetonitrile);6,13-dimethyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate

C70H84F12N4O20P2 — CID 139182686

IUPACbis(acetonitrile);6,13-dimethyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate
SMILESCC#N.CC#N.COc1cc(C(=O)OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(COC(=O)c4cc(OC)c(OC)c(OC)c4)cc(c2)OCCOCCOCCOCCO3)cc(OC)c1OC.C[n+]1cc2ccc3c[n+](C)cc4ccc(c1)c2c34.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C50H64O20.C16H14N2.2C2H3N.2F6P/c1-53-43-27-37(28-44(54-2)47(43)57-5)49(51)69-33-35-23-39-31-40(24-35)66-20-16-62-12-8-60-10-14-64-18-22-68-42-26-36(34-70-50(52)38-29-45(55-3)48(58-6)46(30-38)56-4)25-41(32-42)67-21-17-63-13-9-59-7-11-61-15-19-65-39;1-17-7-11-3-5-13-9-18(2)10-14-6-4-12(8-17)15(11)16(13)14;2*1-2-3;2*1-7(2,3,4,5)6/h23-32H,7-22,33-34H2,1-6H3;3-10H,1-2H3;2*1H3;;/q;+2;;;2*-1
InChIKeyYEQJGAGNNIHKGW-UHFFFAOYSA-N
MW1591.37 g/mol
LogP15.84
Rot. Bonds12

About bis(acetonitrile);6,13-dimethyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate

bis(acetonitrile);6,13-dimethyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate (PubChem CID 139182686) has the molecular formula C70H84F12N4O20P2 and a molecular weight of 1591.37 g/mol. Its IUPAC name is bis(acetonitrile);6,13-dimethyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate.

Molecular Properties

Compound Namebis(acetonitrile);6,13-dimethyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate
PubChem CID139182686
Molecular FormulaC70H84F12N4O20P2
Molecular Weight1591.37 g/mol
Exact Mass1590.50
IUPAC Namebis(acetonitrile);6,13-dimethyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate
SMILESCC#N.CC#N.COc1cc(C(=O)OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(COC(=O)c4cc(OC)c(OC)c(OC)c4)cc(c2)OCCOCCOCCOCCO3)cc(OC)c1OC.C[n+]1cc2ccc3c[n+](C)cc4ccc(c1)c2c34.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C50H64O20.C16H14N2.2C2H3N.2F6P/c1-53-43-27-37(28-44(54-2)47(43)57-5)49(51)69-33-35-23-39-31-40(24-35)66-20-16-62-12-8-60-10-14-64-18-22-68-42-26-36(34-70-50(52)38-29-45(55-3)48(58-6)46(30-38)56-4)25-41(32-42)67-21-17-63-13-9-59-7-11-61-15-19-65-39;1-17-7-11-3-5-13-9-18(2)10-14-6-4-12(8-17)15(11)16(13)14;2*1-2-3;2*1-7(2,3,4,5)6/h23-32H,7-22,33-34H2,1-6H3;3-10H,1-2H3;2*1H3;;/q;+2;;;2*-1
InChIKeyYEQJGAGNNIHKGW-UHFFFAOYSA-N
XLogP15.84
TPSA255.62 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001591.37
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis(acetonitrile);6,13-dimethyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate with MolForge

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Related Compounds

Bis(acetonitrile);[4-[1-[2-[4-[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;14,15,30,31-tetramethoxy-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;bis(trifluoromethanesulfonate)
CID 139181919
Bis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate
CID 139040764
[4-[1-[2-[4-[4-[(3,5-Dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;4-[[15,30,31-tris(pyridin-4-ylmethoxymethyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxymethyl]pyridine;ditetrafluoroborate
CID 139181656
Bis(acetonitrile);6,13-dipropyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,61.021,54.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene;dihexafluorophosphate;hydrate
CID 139191531
2-[2-[2-(3,5-Dipyridin-4-ylbenzoyl)oxyethoxy]ethoxy]ethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 177493602
13-[3,5-Bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione
CID 122449008
1-(2,3-Dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione
CID 122449011
1-(2,3-Dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-bis[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione
CID 122449012
1-(2,3-Dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]phenyl]tridecane-1,7,13-trione
CID 122449027
Dimethyl 3,4-bis[[4-(pyridin-3-ylmethyl)phenyl]methoxy]benzene-1,2-dicarboxylate
CID 139783909
2-Ethylnaphthalene;isoquinoline;2-methylnaphthalene;[3,6,7,10,11-pentakis[(4-octoxybenzoyl)oxy]triphenylen-2-yl] 4-octoxybenzoate
CID 157775667
4-methyl-7-(3-methylbut-2-enoxy)-8-[(E)-3-phenylprop-2-enoyl]chromen-2-one;4-methyl-7-(3-methylbut-2-enoxy)-8-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one;4-methyl-7-(2-methylprop-2-enoxy)-8-[(E)-3-phenylprop-2-enoyl]chromen-2-one;4-methyl-7-(2-methylprop-1-enoxy)-8-(3-pyridin-3-ylprop-2-enoyl)chromen-2-one;4-methyl-7-(2-methylprop-2-enoxy)-8-[(E)-3-pyridin-3-ylprop-2-enoyl]chromen-2-one
CID 158580479

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);6,13-dimethyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate?
The IUPAC name of bis(acetonitrile);6,13-dimethyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate (CID 139182686) is bis(acetonitrile);6,13-dimethyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate.
What is the SMILES notation for bis(acetonitrile);6,13-dimethyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate?
The canonical SMILES for bis(acetonitrile);6,13-dimethyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate is CC#N.CC#N.COc1cc(C(=O)OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(COC(=O)c4cc(OC)c(OC)c(OC)c4)cc(c2)OCCOCCOCCOCCO3)cc(OC)c1OC.C[n+]1cc2ccc3c[n+](C)cc4ccc(c1)c2c34.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of bis(acetonitrile);6,13-dimethyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate?
The InChIKey is YEQJGAGNNIHKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64O20.C16H14N2.2C2H3N.2F6P/c1-53-43-27-37(28-44(54-2)47(43)57-5)49(51)69-33-35-23-39-31-40(24-35)66-20-16-62-12-8-60-10-14-64-18-22-68-42-26-36(34-70-50(52)38-29-45(55-3)48(58-6)46(30-38)56-4)25-41(32-42)67-21-17-63-13-9-59-7-11-61-15-19-65-39;1-17-7-11-3-5-13-9-18(2)10-14-6-4-12(8-17)15(11)16(13)14;2*1-2-3;2*1-7(2,3,4,5)6/h23-32H,7-22,33-34H2,1-6H3;3-10H,1-2H3;2*1H3;;/q;+2;;;2*-1.
What are the key properties of bis(acetonitrile);6,13-dimethyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate?
bis(acetonitrile);6,13-dimethyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate has a molecular weight of 1591.37 g/mol, XLogP of 15.84, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);6,13-dimethyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate is sourced from PubChem (CID 139182686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).