45,52-dibutoxy-7,26-ditert-butyl-3,11,22,30-tetraoxanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5,7,9(52),13(51),14,16,18,20(46),24(45),25,27,32,34,36,39,41,43,47,49-icosaene;1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate

C80H94F12N2O6P2 — CID 139038833

IUPAC45,52-dibutoxy-7,26-ditert-butyl-3,11,22,30-tetraoxanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5,7,9(52),13(51),14,16,18,20(46),24(45),25,27,32,34,36,39,41,43,47,49-icosaene;1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
SMILESCCCCOc1c2cc(C(C)(C)C)cc1COCc1c3ccccc3c(c3ccccc13)COCc1cc(C(C)(C)C)cc(c1OCCCC)COCc1c3ccccc3c(c3ccccc13)COC2.CCC[n+]1ccc(-c2cc[n+](CCC)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C64H72O6.C16H22N2.2F6P/c1-9-11-29-69-61-43-31-47(63(3,4)5)32-44(61)36-66-40-58-51-23-15-19-27-55(51)60(56-28-20-16-24-52(56)58)42-68-38-46-34-48(64(6,7)8)33-45(62(46)70-30-12-10-2)37-67-41-59-53-25-17-13-21-49(53)57(39-65-35-43)50-22-14-18-26-54(50)59;1-3-9-17-11-5-15(6-12-17)16-7-13-18(10-4-2)14-8-16;2*1-7(2,3,4,5)6/h13-28,31-34H,9-12,29-30,35-42H2,1-8H3;5-8,11-14H,3-4,9-10H2,1-2H3;;/q;+2;2*-1
InChIKeyCOVRXJMYNGXBJR-UHFFFAOYSA-N
MW1469.56 g/mol
LogP25.95
Rot. Bonds13

About 45,52-dibutoxy-7,26-ditert-butyl-3,11,22,30-tetraoxanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5,7,9(52),13(51),14,16,18,20(46),24(45),25,27,32,34,36,39,41,43,47,49-icosaene;1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate

45,52-dibutoxy-7,26-ditert-butyl-3,11,22,30-tetraoxanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5,7,9(52),13(51),14,16,18,20(46),24(45),25,27,32,34,36,39,41,43,47,49-icosaene;1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate (PubChem CID 139038833) has the molecular formula C80H94F12N2O6P2 and a molecular weight of 1469.56 g/mol. Its IUPAC name is 45,52-dibutoxy-7,26-ditert-butyl-3,11,22,30-tetraoxanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5,7,9(52),13(51),14,16,18,20(46),24(45),25,27,32,34,36,39,41,43,47,49-icosaene;1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate.

Molecular Properties

Compound Name45,52-dibutoxy-7,26-ditert-butyl-3,11,22,30-tetraoxanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5,7,9(52),13(51),14,16,18,20(46),24(45),25,27,32,34,36,39,41,43,47,49-icosaene;1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
PubChem CID139038833
Molecular FormulaC80H94F12N2O6P2
Molecular Weight1469.56 g/mol
Exact Mass1468.64
IUPAC Name45,52-dibutoxy-7,26-ditert-butyl-3,11,22,30-tetraoxanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5,7,9(52),13(51),14,16,18,20(46),24(45),25,27,32,34,36,39,41,43,47,49-icosaene;1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
SMILESCCCCOc1c2cc(C(C)(C)C)cc1COCc1c3ccccc3c(c3ccccc13)COCc1cc(C(C)(C)C)cc(c1OCCCC)COCc1c3ccccc3c(c3ccccc13)COC2.CCC[n+]1ccc(-c2cc[n+](CCC)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C64H72O6.C16H22N2.2F6P/c1-9-11-29-69-61-43-31-47(63(3,4)5)32-44(61)36-66-40-58-51-23-15-19-27-55(51)60(56-28-20-16-24-52(56)58)42-68-38-46-34-48(64(6,7)8)33-45(62(46)70-30-12-10-2)37-67-41-59-53-25-17-13-21-49(53)57(39-65-35-43)50-22-14-18-26-54(50)59;1-3-9-17-11-5-15(6-12-17)16-7-13-18(10-4-2)14-8-16;2*1-7(2,3,4,5)6/h13-28,31-34H,9-12,29-30,35-42H2,1-8H3;5-8,11-14H,3-4,9-10H2,1-2H3;;/q;+2;2*-1
InChIKeyCOVRXJMYNGXBJR-UHFFFAOYSA-N
XLogP25.95
TPSA63.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001469.56
LogP ≤ 525.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 45,52-dibutoxy-7,26-ditert-butyl-3,11,22,30-tetraoxanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5,7,9(52),13(51),14,16,18,20(46),24(45),25,27,32,34,36,39,41,43,47,49-icosaene;1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate with MolForge

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Related Compounds

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6,6'-(5,5'-Bis(benzyloxy)-4,4'-di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
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Molecular tube 1
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2,2'-((2,7-Di-tert-butyl-9,9-dimethyl-9H-xanthene-4,5-diyl)bis(tert-butylphosphanediyl))dipyridine
CID 162274602
5-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-naphthalen-2-ylbutan-2-yl)oxypyridine
CID 59936579
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13-[6-[[4-[(4-Methylphenyl)methoxy]phenyl]methoxy]hexyl]-13-(pyridin-4-ylmethyl)-10,16-bis(3,4,5-trifluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
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2-Butoxy-5-(9,10-difluoro-7-hexylphenanthren-2-yl)pyridine;2-butoxy-5-(9,9,10,10-tetrafluoro-7-hexylphenanthren-2-yl)pyridine;2-butyl-7-(4-decoxyphenyl)-9,10-difluorophenanthrene
CID 157700489

Frequently Asked Questions

What is the IUPAC name of 45,52-dibutoxy-7,26-ditert-butyl-3,11,22,30-tetraoxanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5,7,9(52),13(51),14,16,18,20(46),24(45),25,27,32,34,36,39,41,43,47,49-icosaene;1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
The IUPAC name of 45,52-dibutoxy-7,26-ditert-butyl-3,11,22,30-tetraoxanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5,7,9(52),13(51),14,16,18,20(46),24(45),25,27,32,34,36,39,41,43,47,49-icosaene;1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate (CID 139038833) is 45,52-dibutoxy-7,26-ditert-butyl-3,11,22,30-tetraoxanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5,7,9(52),13(51),14,16,18,20(46),24(45),25,27,32,34,36,39,41,43,47,49-icosaene;1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate.
What is the SMILES notation for 45,52-dibutoxy-7,26-ditert-butyl-3,11,22,30-tetraoxanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5,7,9(52),13(51),14,16,18,20(46),24(45),25,27,32,34,36,39,41,43,47,49-icosaene;1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
The canonical SMILES for 45,52-dibutoxy-7,26-ditert-butyl-3,11,22,30-tetraoxanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5,7,9(52),13(51),14,16,18,20(46),24(45),25,27,32,34,36,39,41,43,47,49-icosaene;1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate is CCCCOc1c2cc(C(C)(C)C)cc1COCc1c3ccccc3c(c3ccccc13)COCc1cc(C(C)(C)C)cc(c1OCCCC)COCc1c3ccccc3c(c3ccccc13)COC2.CCC[n+]1ccc(-c2cc[n+](CCC)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 45,52-dibutoxy-7,26-ditert-butyl-3,11,22,30-tetraoxanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5,7,9(52),13(51),14,16,18,20(46),24(45),25,27,32,34,36,39,41,43,47,49-icosaene;1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
The InChIKey is COVRXJMYNGXBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H72O6.C16H22N2.2F6P/c1-9-11-29-69-61-43-31-47(63(3,4)5)32-44(61)36-66-40-58-51-23-15-19-27-55(51)60(56-28-20-16-24-52(56)58)42-68-38-46-34-48(64(6,7)8)33-45(62(46)70-30-12-10-2)37-67-41-59-53-25-17-13-21-49(53)57(39-65-35-43)50-22-14-18-26-54(50)59;1-3-9-17-11-5-15(6-12-17)16-7-13-18(10-4-2)14-8-16;2*1-7(2,3,4,5)6/h13-28,31-34H,9-12,29-30,35-42H2,1-8H3;5-8,11-14H,3-4,9-10H2,1-2H3;;/q;+2;2*-1.
What are the key properties of 45,52-dibutoxy-7,26-ditert-butyl-3,11,22,30-tetraoxanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5,7,9(52),13(51),14,16,18,20(46),24(45),25,27,32,34,36,39,41,43,47,49-icosaene;1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
45,52-dibutoxy-7,26-ditert-butyl-3,11,22,30-tetraoxanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5,7,9(52),13(51),14,16,18,20(46),24(45),25,27,32,34,36,39,41,43,47,49-icosaene;1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate has a molecular weight of 1469.56 g/mol, XLogP of 25.95, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 45,52-dibutoxy-7,26-ditert-butyl-3,11,22,30-tetraoxanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5,7,9(52),13(51),14,16,18,20(46),24(45),25,27,32,34,36,39,41,43,47,49-icosaene;1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate is sourced from PubChem (CID 139038833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).