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

C61H64F12N4O12P2 — CID 139037534

IUPACacetonitrile;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
SMILESC(=C/c1cc[n+](Cc2ccccc2)cc1)\c1cc[n+](Cc2ccccc2)cc1.CC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C1OCc2ccc3c(c2)OCCOCCOCCOc2cc(ccc2OCCOCCOCCO3)COC(=O)c2cccc1n2
InChIInChI=1S/C33H37NO12.C26H24N2.C2H3N.2F6P/c35-32-26-2-1-3-27(34-26)33(36)46-23-25-5-7-29-31(21-25)44-19-15-40-11-10-39-14-18-43-30-20-24(22-45-32)4-6-28(30)41-16-12-37-8-9-38-13-17-42-29;1-3-7-25(8-4-1)21-27-17-13-23(14-18-27)11-12-24-15-19-28(20-16-24)22-26-9-5-2-6-10-26;1-2-3;2*1-7(2,3,4,5)6/h1-7,20-21H,8-19,22-23H2;1-20H,21-22H2;1H3;;/q;+2;;2*-1/b;12-11+;;;
InChIKeyRLVIADGLKNNUTJ-HDWVHSOMSA-N
MW1335.12 g/mol
LogP15.23
Rot. Bonds6

About 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

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 (PubChem CID 139037534) has the molecular formula C61H64F12N4O12P2 and a molecular weight of 1335.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetonitrile;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
PubChem CID139037534
Molecular FormulaC61H64F12N4O12P2
Molecular Weight1335.12 g/mol
Exact Mass1334.38
IUPAC Nameacetonitrile;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
SMILESC(=C/c1cc[n+](Cc2ccccc2)cc1)\c1cc[n+](Cc2ccccc2)cc1.CC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C1OCc2ccc3c(c2)OCCOCCOCCOc2cc(ccc2OCCOCCOCCO3)COC(=O)c2cccc1n2
InChIInChI=1S/C33H37NO12.C26H24N2.C2H3N.2F6P/c35-32-26-2-1-3-27(34-26)33(36)46-23-25-5-7-29-31(21-25)44-19-15-40-11-10-39-14-18-43-30-20-24(22-45-32)4-6-28(30)41-16-12-37-8-9-38-13-17-42-29;1-3-7-25(8-4-1)21-27-17-13-23(14-18-27)11-12-24-15-19-28(20-16-24)22-26-9-5-2-6-10-26;1-2-3;2*1-7(2,3,4,5)6/h1-7,20-21H,8-19,22-23H2;1-20H,21-22H2;1H3;;/q;+2;;2*-1/b;12-11+;;;
InChIKeyRLVIADGLKNNUTJ-HDWVHSOMSA-N
XLogP15.23
TPSA170.88 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.12
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 45260804
Methyl 7-[(2-methyl-4-pyridinyl)methyl]-8-oxo-2-(pyridin-2-ylmethoxy)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride
CID 45264572
Methyl 8-oxo-2-(pyridin-2-ylmethoxy)-7-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride
CID 45264567
Methyl 7-[(2-methyl-4-pyridinyl)methyl]-8-oxo-2-(2-pyridin-2-ylethoxy)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride
CID 45266037
[2-methoxy-4-[(2R,3S)-4-[3-methoxy-4-(pyridine-2-carbonyloxy)phenyl]-2,3-dimethylbutyl]phenyl] pyridine-2-carboxylate
CID 137640268
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
3-Methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoic acid;methyl 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoate
CID 165077761
[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
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
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Dibenzo-24-crown-8-Based Cryptand/Paraquat [2]Catenane
CID 139037990
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C(=C/c1cc[n+](Cc2ccccc2)cc1)\c1cc[n+](Cc2ccccc2)cc1.CC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C1OCc2ccc3c(c2)OCCOCCOCCOc2cc(ccc2OCCOCCOCCO3)COC(=O)c2cccc1n2.
What is the InChIKey of 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?
The InChIKey is RLVIADGLKNNUTJ-HDWVHSOMSA-N. The full InChI is InChI=1S/C33H37NO12.C26H24N2.C2H3N.2F6P/c35-32-26-2-1-3-27(34-26)33(36)46-23-25-5-7-29-31(21-25)44-19-15-40-11-10-39-14-18-43-30-20-24(22-45-32)4-6-28(30)41-16-12-37-8-9-38-13-17-42-29;1-3-7-25(8-4-1)21-27-17-13-23(14-18-27)11-12-24-15-19-28(20-16-24)22-26-9-5-2-6-10-26;1-2-3;2*1-7(2,3,4,5)6/h1-7,20-21H,8-19,22-23H2;1-20H,21-22H2;1H3;;/q;+2;;2*-1/b;12-11+;;;.
What are the key properties of 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?
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 has a molecular weight of 1335.12 g/mol, XLogP of 15.23, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139037534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).