7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;bis(propan-2-one);[37-(pyridine-3-carbonyloxymethyl)-2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(34),15(20),16,18,35,37-hexaen-17-yl]methyl pyridine-3-carboxylate;dihexafluorophosphate

C60H74F12N4O16P2 — CID 139095860

IUPAC7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;bis(propan-2-one);[37-(pyridine-3-carbonyloxymethyl)-2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(34),15(20),16,18,35,37-hexaen-17-yl]methyl pyridine-3-carboxylate;dihexafluorophosphate
SMILESCC(C)=O.CC(C)=O.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(OCc1ccc2c(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3cccnc3)ccc1OCCOCCOCCOCCO2)c1cccnc1.c1cc[n+]2c(c1)-c1cccc[n+]1CC2
InChIInChI=1S/C42H50N2O14.C12H12N2.2C3H6O.2F6P/c45-41(35-3-1-9-43-29-35)57-31-33-5-7-37-39(27-33)55-25-21-51-17-13-48-14-18-52-22-26-56-40-28-34(32-58-42(46)36-4-2-10-44-30-36)6-8-38(40)54-24-20-50-16-12-47-11-15-49-19-23-53-37;1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;2*1-3(2)4;2*1-7(2,3,4,5)6/h1-10,27-30H,11-26,31-32H2;1-8H,9-10H2;2*1-2H3;;/q;+2;;;2*-1
InChIKeyRXCRJTDHRDZZTD-UHFFFAOYSA-N
MW1397.19 g/mol
LogP13.42
Rot. Bonds6

About 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;bis(propan-2-one);[37-(pyridine-3-carbonyloxymethyl)-2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(34),15(20),16,18,35,37-hexaen-17-yl]methyl pyridine-3-carboxylate;dihexafluorophosphate

7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;bis(propan-2-one);[37-(pyridine-3-carbonyloxymethyl)-2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(34),15(20),16,18,35,37-hexaen-17-yl]methyl pyridine-3-carboxylate;dihexafluorophosphate (PubChem CID 139095860) has the molecular formula C60H74F12N4O16P2 and a molecular weight of 1397.19 g/mol. Its IUPAC name is 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;bis(propan-2-one);[37-(pyridine-3-carbonyloxymethyl)-2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(34),15(20),16,18,35,37-hexaen-17-yl]methyl pyridine-3-carboxylate;dihexafluorophosphate.

Molecular Properties

Compound Name7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;bis(propan-2-one);[37-(pyridine-3-carbonyloxymethyl)-2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(34),15(20),16,18,35,37-hexaen-17-yl]methyl pyridine-3-carboxylate;dihexafluorophosphate
PubChem CID139095860
Molecular FormulaC60H74F12N4O16P2
Molecular Weight1397.19 g/mol
Exact Mass1396.44
IUPAC Name7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;bis(propan-2-one);[37-(pyridine-3-carbonyloxymethyl)-2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(34),15(20),16,18,35,37-hexaen-17-yl]methyl pyridine-3-carboxylate;dihexafluorophosphate
SMILESCC(C)=O.CC(C)=O.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(OCc1ccc2c(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3cccnc3)ccc1OCCOCCOCCOCCO2)c1cccnc1.c1cc[n+]2c(c1)-c1cccc[n+]1CC2
InChIInChI=1S/C42H50N2O14.C12H12N2.2C3H6O.2F6P/c45-41(35-3-1-9-43-29-35)57-31-33-5-7-37-39(27-33)55-25-21-51-17-13-48-14-18-52-22-26-56-40-28-34(32-58-42(46)36-4-2-10-44-30-36)6-8-38(40)54-24-20-50-16-12-47-11-15-49-19-23-53-37;1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;2*1-3(2)4;2*1-7(2,3,4,5)6/h1-10,27-30H,11-26,31-32H2;1-8H,9-10H2;2*1-2H3;;/q;+2;;;2*-1
InChIKeyRXCRJTDHRDZZTD-UHFFFAOYSA-N
XLogP13.42
TPSA212.58 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001397.19
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;bis(propan-2-one);[37-(pyridine-3-carbonyloxymethyl)-2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(34),15(20),16,18,35,37-hexaen-17-yl]methyl pyridine-3-carboxylate;dihexafluorophosphate with MolForge

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Related Compounds

Niceverine
CID 166529
acetonitrile;1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;5,8,11,14,21,24,27,30,34,42-decaoxa-44-azapentacyclo[16.14.11.136,40.04,31.015,20]tetratetraconta-1(32),2,4(31),15(20),16,18,36(44),37,39-nonaene-35,41-dione;dihexafluorophosphate
CID 139037534
Dibenzo-24-crown-8-Based Cryptand/Paraquat [2]Catenane
CID 139037990
1,4-Diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-42-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;dihexafluorophosphate
CID 139041281
7,10-Diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;5,8,11,14,17,24,27,30,33,36,40,48-dodecaoxa-50-azapentacyclo[19.17.11.142,46.04,37.018,23]pentaconta-1(38),2,4(37),18(23),19,21,42(50),43,45-nonaene-41,47-dione;dihexafluorophosphate
CID 139090881
[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
7,10-Diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;[35-(pyridine-2-carbonyloxymethyl)-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 pyridine-2-carboxylate;dihexafluorophosphate
CID 139182072
[4-Methoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate
CID 18979444
[4-Ethoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate
CID 18979464
[2-[6-[4-(3-Prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxy-4-propoxycarbonylphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate
CID 18979590
[4-[2-[3,4-Bis(pyridine-3-carbonyloxy)phenyl]propan-2-yl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
CID 143295327
[4-[(E)-2-[3,5-bis(pyridine-3-carbonyloxy)phenyl]ethenyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
CID 146558559

Frequently Asked Questions

What is the IUPAC name of 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;bis(propan-2-one);[37-(pyridine-3-carbonyloxymethyl)-2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(34),15(20),16,18,35,37-hexaen-17-yl]methyl pyridine-3-carboxylate;dihexafluorophosphate?
The IUPAC name of 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;bis(propan-2-one);[37-(pyridine-3-carbonyloxymethyl)-2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(34),15(20),16,18,35,37-hexaen-17-yl]methyl pyridine-3-carboxylate;dihexafluorophosphate (CID 139095860) is 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;bis(propan-2-one);[37-(pyridine-3-carbonyloxymethyl)-2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(34),15(20),16,18,35,37-hexaen-17-yl]methyl pyridine-3-carboxylate;dihexafluorophosphate.
What is the SMILES notation for 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;bis(propan-2-one);[37-(pyridine-3-carbonyloxymethyl)-2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(34),15(20),16,18,35,37-hexaen-17-yl]methyl pyridine-3-carboxylate;dihexafluorophosphate?
The canonical SMILES for 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;bis(propan-2-one);[37-(pyridine-3-carbonyloxymethyl)-2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(34),15(20),16,18,35,37-hexaen-17-yl]methyl pyridine-3-carboxylate;dihexafluorophosphate is CC(C)=O.CC(C)=O.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(OCc1ccc2c(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3cccnc3)ccc1OCCOCCOCCOCCO2)c1cccnc1.c1cc[n+]2c(c1)-c1cccc[n+]1CC2.
What is the InChIKey of 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;bis(propan-2-one);[37-(pyridine-3-carbonyloxymethyl)-2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(34),15(20),16,18,35,37-hexaen-17-yl]methyl pyridine-3-carboxylate;dihexafluorophosphate?
The InChIKey is RXCRJTDHRDZZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N2O14.C12H12N2.2C3H6O.2F6P/c45-41(35-3-1-9-43-29-35)57-31-33-5-7-37-39(27-33)55-25-21-51-17-13-48-14-18-52-22-26-56-40-28-34(32-58-42(46)36-4-2-10-44-30-36)6-8-38(40)54-24-20-50-16-12-47-11-15-49-19-23-53-37;1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;2*1-3(2)4;2*1-7(2,3,4,5)6/h1-10,27-30H,11-26,31-32H2;1-8H,9-10H2;2*1-2H3;;/q;+2;;;2*-1.
What are the key properties of 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;bis(propan-2-one);[37-(pyridine-3-carbonyloxymethyl)-2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(34),15(20),16,18,35,37-hexaen-17-yl]methyl pyridine-3-carboxylate;dihexafluorophosphate?
7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;bis(propan-2-one);[37-(pyridine-3-carbonyloxymethyl)-2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(34),15(20),16,18,35,37-hexaen-17-yl]methyl pyridine-3-carboxylate;dihexafluorophosphate has a molecular weight of 1397.19 g/mol, XLogP of 13.42, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;bis(propan-2-one);[37-(pyridine-3-carbonyloxymethyl)-2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(34),15(20),16,18,35,37-hexaen-17-yl]methyl pyridine-3-carboxylate;dihexafluorophosphate is sourced from PubChem (CID 139095860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).