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

C54H62F12N4O14P2 — CID 139182072

IUPAC7,10-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
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3ccccn3)cc(c1)OCCOCCOCCOCCO2)c1ccccn1.c1cc[n+]2c(c1)-c1cccc[n+]1CC2
InChIInChI=1S/C42H50N2O14.C12H12N2.2F6P/c45-41(39-5-1-3-7-43-39)57-31-33-25-35-29-36(26-33)54-22-18-50-14-10-48-12-16-52-20-24-56-38-28-34(32-58-42(46)40-6-2-4-8-44-40)27-37(30-38)55-23-19-51-15-11-47-9-13-49-17-21-53-35;1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;2*1-7(2,3,4,5)6/h1-8,25-30H,9-24,31-32H2;1-8H,9-10H2;;/q;+2;2*-1
InChIKeyHXTAXAUBYBGRON-UHFFFAOYSA-N
MW1281.03 g/mol
LogP12.23
Rot. Bonds6

About 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

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 (PubChem CID 139182072) has the molecular formula C54H62F12N4O14P2 and a molecular weight of 1281.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,10-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
PubChem CID139182072
Molecular FormulaC54H62F12N4O14P2
Molecular Weight1281.03 g/mol
Exact Mass1280.35
IUPAC Name7,10-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
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3ccccn3)cc(c1)OCCOCCOCCOCCO2)c1ccccn1.c1cc[n+]2c(c1)-c1cccc[n+]1CC2
InChIInChI=1S/C42H50N2O14.C12H12N2.2F6P/c45-41(39-5-1-3-7-43-39)57-31-33-25-35-29-36(26-33)54-22-18-50-14-10-48-12-16-52-20-24-56-38-28-34(32-58-42(46)40-6-2-4-8-44-40)27-37(30-38)55-23-19-51-15-11-47-9-13-49-17-21-53-35;1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;2*1-7(2,3,4,5)6/h1-8,25-30H,9-24,31-32H2;1-8H,9-10H2;;/q;+2;2*-1
InChIKeyHXTAXAUBYBGRON-UHFFFAOYSA-N
XLogP12.23
TPSA178.44 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.03
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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;[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 with MolForge

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Related Compounds

7-(2-Methyl-pyridin-4-ylmethyl)-8-oxo-2-(pyridin-2-ylmethoxy)-5-(3,4,5-trimethoxy-phenyl)-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid methyl ester with 2moles of hydrochloride
CID 9894586
[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
CID 101958798
Tris(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);bis(propan-2-one);bis([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);hexahexafluorophosphate
CID 139037344
1-Methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;[35-(1,8-naphthyridine-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 1,8-naphthyridine-2-carboxylate;dihexafluorophosphate
CID 139037345
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
4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-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;1-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;propan-2-one;dihexafluorophosphate
CID 139037535
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
4,7,10,13,16,22,25,28,31,34,38,46-Dodecaoxa-48-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;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate
CID 139089427
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
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
1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[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 139182073

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;[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3ccccn3)cc(c1)OCCOCCOCCOCCO2)c1ccccn1.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;[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?
The InChIKey is HXTAXAUBYBGRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N2O14.C12H12N2.2F6P/c45-41(39-5-1-3-7-43-39)57-31-33-25-35-29-36(26-33)54-22-18-50-14-10-48-12-16-52-20-24-56-38-28-34(32-58-42(46)40-6-2-4-8-44-40)27-37(30-38)55-23-19-51-15-11-47-9-13-49-17-21-53-35;1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;2*1-7(2,3,4,5)6/h1-8,25-30H,9-24,31-32H2;1-8H,9-10H2;;/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;[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?
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 has a molecular weight of 1281.03 g/mol, XLogP of 12.23, 6 rotatable bonds, 0 hydrogen bond donors, and 16 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;[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 is sourced from PubChem (CID 139182072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).