chloroform;4,7,10,13,16,29,32,35,38,41-decaoxaundecacyclo[42.6.6.619,26.23,42.217,28.02,43.018,27.020,25.045,50.051,56.061,66]hexahexaconta-2,17,20,22,24,27,42,45,47,49,51,53,55,57,59,61,63,65-octadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate

C70H72Cl6F12N2O10P2 — CID 139091425

IUPACchloroform;4,7,10,13,16,29,32,35,38,41-decaoxaundecacyclo[42.6.6.619,26.23,42.217,28.02,43.018,27.020,25.045,50.051,56.061,66]hexahexaconta-2,17,20,22,24,27,42,45,47,49,51,53,55,57,59,61,63,65-octadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
SMILESC[n+]1ccc(-c2cc[n+](C)cc2)cc1.ClC(Cl)Cl.ClC(Cl)Cl.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)C1c3ccccc3C2c2c3ccc(c21)OCCOCCOCCOCCOc1ccc(c2c1C1c4ccccc4C2c2ccccc21)OCCOCCOCCOCCO3
InChIInChI=1S/C56H56O10.C12H14N2.2CHCl3.2F6P/c1-2-10-38-37(9-1)49-39-11-3-4-12-40(39)50(38)54-46-18-17-45(53(49)54)63-33-29-59-25-21-57-23-27-61-31-35-65-47-19-20-48(66-36-32-62-28-24-58-22-26-60-30-34-64-46)56-52-43-15-7-5-13-41(43)51(55(47)56)42-14-6-8-16-44(42)52;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*2-1(3)4;2*1-7(2,3,4,5)6/h1-20,49-52H,21-36H2;3-10H,1-2H3;2*1H;;/q;+2;;;2*-1
InChIKeyNSHQITRKAXVOCM-UHFFFAOYSA-N
MW1603.99 g/mol
LogP20.73
Rot. Bonds1

About chloroform;4,7,10,13,16,29,32,35,38,41-decaoxaundecacyclo[42.6.6.619,26.23,42.217,28.02,43.018,27.020,25.045,50.051,56.061,66]hexahexaconta-2,17,20,22,24,27,42,45,47,49,51,53,55,57,59,61,63,65-octadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate

chloroform;4,7,10,13,16,29,32,35,38,41-decaoxaundecacyclo[42.6.6.619,26.23,42.217,28.02,43.018,27.020,25.045,50.051,56.061,66]hexahexaconta-2,17,20,22,24,27,42,45,47,49,51,53,55,57,59,61,63,65-octadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate (PubChem CID 139091425) has the molecular formula C70H72Cl6F12N2O10P2 and a molecular weight of 1603.99 g/mol. Its IUPAC name is chloroform;4,7,10,13,16,29,32,35,38,41-decaoxaundecacyclo[42.6.6.619,26.23,42.217,28.02,43.018,27.020,25.045,50.051,56.061,66]hexahexaconta-2,17,20,22,24,27,42,45,47,49,51,53,55,57,59,61,63,65-octadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate.

Molecular Properties

Compound Namechloroform;4,7,10,13,16,29,32,35,38,41-decaoxaundecacyclo[42.6.6.619,26.23,42.217,28.02,43.018,27.020,25.045,50.051,56.061,66]hexahexaconta-2,17,20,22,24,27,42,45,47,49,51,53,55,57,59,61,63,65-octadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
PubChem CID139091425
Molecular FormulaC70H72Cl6F12N2O10P2
Molecular Weight1603.99 g/mol
Exact Mass1600.26
IUPAC Namechloroform;4,7,10,13,16,29,32,35,38,41-decaoxaundecacyclo[42.6.6.619,26.23,42.217,28.02,43.018,27.020,25.045,50.051,56.061,66]hexahexaconta-2,17,20,22,24,27,42,45,47,49,51,53,55,57,59,61,63,65-octadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
SMILESC[n+]1ccc(-c2cc[n+](C)cc2)cc1.ClC(Cl)Cl.ClC(Cl)Cl.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)C1c3ccccc3C2c2c3ccc(c21)OCCOCCOCCOCCOc1ccc(c2c1C1c4ccccc4C2c2ccccc21)OCCOCCOCCOCCO3
InChIInChI=1S/C56H56O10.C12H14N2.2CHCl3.2F6P/c1-2-10-38-37(9-1)49-39-11-3-4-12-40(39)50(38)54-46-18-17-45(53(49)54)63-33-29-59-25-21-57-23-27-61-31-35-65-47-19-20-48(66-36-32-62-28-24-58-22-26-60-30-34-64-46)56-52-43-15-7-5-13-41(43)51(55(47)56)42-14-6-8-16-44(42)52;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*2-1(3)4;2*1-7(2,3,4,5)6/h1-20,49-52H,21-36H2;3-10H,1-2H3;2*1H;;/q;+2;;;2*-1
InChIKeyNSHQITRKAXVOCM-UHFFFAOYSA-N
XLogP20.73
TPSA100.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001603.99
LogP ≤ 520.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze chloroform;4,7,10,13,16,29,32,35,38,41-decaoxaundecacyclo[42.6.6.619,26.23,42.217,28.02,43.018,27.020,25.045,50.051,56.061,66]hexahexaconta-2,17,20,22,24,27,42,45,47,49,51,53,55,57,59,61,63,65-octadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate with MolForge

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Related Compounds

(1S,5S,38R,42R)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);tetrahexafluorophosphate
CID 139191265
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tetraethyl 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(34),15,17,32,35,37-hexaene-16,33,35,37-tetracarboxylate;dihexafluorophosphate
CID 154584346
5,23-dimethyl-8,11,14,17,20-pentaoxa-5,23-diazoniatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene
CID 101446696
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;11-phenyl-5,17,24,27,30,33,36,39,42,45,48,51-dodecaoxa-11λ5-phosphahexacyclo[19.17.13.26,9.213,16.13,37.119,23]heptapentaconta-1(38),2,6(57),7,9(56),13(55),14,16(54),19,21,23(53),37(52)-dodecaene 11-oxide;dihexafluorophosphate
CID 139185849
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene dichloride
CID 135540888
molecular iodine;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 139040495
1-[(4-fluorophenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate
CID 11622221

Frequently Asked Questions

What is the IUPAC name of chloroform;4,7,10,13,16,29,32,35,38,41-decaoxaundecacyclo[42.6.6.619,26.23,42.217,28.02,43.018,27.020,25.045,50.051,56.061,66]hexahexaconta-2,17,20,22,24,27,42,45,47,49,51,53,55,57,59,61,63,65-octadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
The IUPAC name of chloroform;4,7,10,13,16,29,32,35,38,41-decaoxaundecacyclo[42.6.6.619,26.23,42.217,28.02,43.018,27.020,25.045,50.051,56.061,66]hexahexaconta-2,17,20,22,24,27,42,45,47,49,51,53,55,57,59,61,63,65-octadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate (CID 139091425) is chloroform;4,7,10,13,16,29,32,35,38,41-decaoxaundecacyclo[42.6.6.619,26.23,42.217,28.02,43.018,27.020,25.045,50.051,56.061,66]hexahexaconta-2,17,20,22,24,27,42,45,47,49,51,53,55,57,59,61,63,65-octadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate.
What is the SMILES notation for chloroform;4,7,10,13,16,29,32,35,38,41-decaoxaundecacyclo[42.6.6.619,26.23,42.217,28.02,43.018,27.020,25.045,50.051,56.061,66]hexahexaconta-2,17,20,22,24,27,42,45,47,49,51,53,55,57,59,61,63,65-octadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
The canonical SMILES for chloroform;4,7,10,13,16,29,32,35,38,41-decaoxaundecacyclo[42.6.6.619,26.23,42.217,28.02,43.018,27.020,25.045,50.051,56.061,66]hexahexaconta-2,17,20,22,24,27,42,45,47,49,51,53,55,57,59,61,63,65-octadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate is C[n+]1ccc(-c2cc[n+](C)cc2)cc1.ClC(Cl)Cl.ClC(Cl)Cl.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)C1c3ccccc3C2c2c3ccc(c21)OCCOCCOCCOCCOc1ccc(c2c1C1c4ccccc4C2c2ccccc21)OCCOCCOCCOCCO3.
What is the InChIKey of chloroform;4,7,10,13,16,29,32,35,38,41-decaoxaundecacyclo[42.6.6.619,26.23,42.217,28.02,43.018,27.020,25.045,50.051,56.061,66]hexahexaconta-2,17,20,22,24,27,42,45,47,49,51,53,55,57,59,61,63,65-octadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
The InChIKey is NSHQITRKAXVOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56O10.C12H14N2.2CHCl3.2F6P/c1-2-10-38-37(9-1)49-39-11-3-4-12-40(39)50(38)54-46-18-17-45(53(49)54)63-33-29-59-25-21-57-23-27-61-31-35-65-47-19-20-48(66-36-32-62-28-24-58-22-26-60-30-34-64-46)56-52-43-15-7-5-13-41(43)51(55(47)56)42-14-6-8-16-44(42)52;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*2-1(3)4;2*1-7(2,3,4,5)6/h1-20,49-52H,21-36H2;3-10H,1-2H3;2*1H;;/q;+2;;;2*-1.
What are the key properties of chloroform;4,7,10,13,16,29,32,35,38,41-decaoxaundecacyclo[42.6.6.619,26.23,42.217,28.02,43.018,27.020,25.045,50.051,56.061,66]hexahexaconta-2,17,20,22,24,27,42,45,47,49,51,53,55,57,59,61,63,65-octadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
chloroform;4,7,10,13,16,29,32,35,38,41-decaoxaundecacyclo[42.6.6.619,26.23,42.217,28.02,43.018,27.020,25.045,50.051,56.061,66]hexahexaconta-2,17,20,22,24,27,42,45,47,49,51,53,55,57,59,61,63,65-octadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate has a molecular weight of 1603.99 g/mol, XLogP of 20.73, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;4,7,10,13,16,29,32,35,38,41-decaoxaundecacyclo[42.6.6.619,26.23,42.217,28.02,43.018,27.020,25.045,50.051,56.061,66]hexahexaconta-2,17,20,22,24,27,42,45,47,49,51,53,55,57,59,61,63,65-octadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate is sourced from PubChem (CID 139091425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).