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

C51H57F12N3O14P2 — CID 139041281

IUPAC1,4-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
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C1OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(cc(c2)OCCOCCOCCOCCO3)COC(=O)c2cncc1c2.c1cc2ccc3ccc[n+]4c3c2[n+](c1)CC4
InChIInChI=1S/C37H45NO14.C14H12N2.2F6P/c39-36-30-21-31(25-38-24-30)37(40)52-27-29-19-34-23-35(20-29)50-16-12-46-8-4-42-3-7-45-11-15-49-33-18-28(26-51-36)17-32(22-33)47-13-9-43-5-1-41-2-6-44-10-14-48-34;1-3-11-5-6-12-4-2-8-16-10-9-15(7-1)13(11)14(12)16;2*1-7(2,3,4,5)6/h17-25H,1-16,26-27H2;1-8H,9-10H2;;/q;+2;2*-1
InChIKeyKBTOYKDBZVDQJM-UHFFFAOYSA-N
MW1225.95 g/mol
LogP11.78
Rot. Bonds

About 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

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 (PubChem CID 139041281) has the molecular formula C51H57F12N3O14P2 and a molecular weight of 1225.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,4-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
PubChem CID139041281
Molecular FormulaC51H57F12N3O14P2
Molecular Weight1225.95 g/mol
Exact Mass1225.31
IUPAC Name1,4-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
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C1OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(cc(c2)OCCOCCOCCOCCO3)COC(=O)c2cncc1c2.c1cc2ccc3ccc[n+]4c3c2[n+](c1)CC4
InChIInChI=1S/C37H45NO14.C14H12N2.2F6P/c39-36-30-21-31(25-38-24-30)37(40)52-27-29-19-34-23-35(20-29)50-16-12-46-8-4-42-3-7-45-11-15-49-33-18-28(26-51-36)17-32(22-33)47-13-9-43-5-1-41-2-6-44-10-14-48-34;1-3-11-5-6-12-4-2-8-16-10-9-15(7-1)13(11)14(12)16;2*1-7(2,3,4,5)6/h17-25H,1-16,26-27H2;1-8H,9-10H2;;/q;+2;2*-1
InChIKeyKBTOYKDBZVDQJM-UHFFFAOYSA-N
XLogP11.78
TPSA165.55 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.95
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 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 with MolForge

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Related Compounds

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
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
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
Bis[tetraaqua(1,10-phenanthroline-kappa^2^N,N')cobalt(II)] hexaaquacobalt(II) bis[3,5-bis(carboxylatomethoxy)benzoate] tetrahydrate
CID 168309955
Methyl 4-[[3-[[4-[8-[4-[[3,5-bis[(4-methoxycarbonylphenyl)methoxy]phenyl]methoxy]phenyl]-1,10-phenanthrolin-3-yl]phenoxy]methyl]-5-[(4-methoxycarbonylphenyl)methoxy]phenoxy]methyl]benzoate
CID 161883936
1-(Chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;ethyl 8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylate;ditetrafluoroborate
CID 173031322
Methyl 4-[[3-[[3-[[4-[8-[4-[[3,5-bis[[3,5-bis[(4-methoxycarbonylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-1,10-phenanthrolin-3-yl]phenoxy]methyl]-5-[[3,5-bis[(4-methoxycarbonylphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-methoxycarbonylphenyl)methoxy]phenoxy]methyl]benzoate
CID 101759705

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C1OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(cc(c2)OCCOCCOCCOCCO3)COC(=O)c2cncc1c2.c1cc2ccc3ccc[n+]4c3c2[n+](c1)CC4.
What is the InChIKey of 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?
The InChIKey is KBTOYKDBZVDQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO14.C14H12N2.2F6P/c39-36-30-21-31(25-38-24-30)37(40)52-27-29-19-34-23-35(20-29)50-16-12-46-8-4-42-3-7-45-11-15-49-33-18-28(26-51-36)17-32(22-33)47-13-9-43-5-1-41-2-6-44-10-14-48-34;1-3-11-5-6-12-4-2-8-16-10-9-15(7-1)13(11)14(12)16;2*1-7(2,3,4,5)6/h17-25H,1-16,26-27H2;1-8H,9-10H2;;/q;+2;2*-1.
What are the key properties of 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?
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 has a molecular weight of 1225.95 g/mol, XLogP of 11.78, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139041281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).