bis(acetonitrile);chloroform;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene

C76H86Cl12N2O16 — CID 139039300

IUPACbis(acetonitrile);chloroform;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene
SMILESCC#N.CC#N.CC12c3ccccc3C3(C)c4cc5c(cc41)OCCOCCOCCOc1cc4c(cc1OCCOCCOCCO5)C1(C)c5ccccc5C4(C)c4cc5c(cc41)OCCOCCOCCOc1cc3c2cc1OCCOCCOCCO5.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C68H76O16.2C2H3N.4CHCl3/c1-65-45-9-5-6-10-46(45)66(2)51-39-59-57(37-49(51)65)77-29-21-69-13-15-73-25-33-81-61-41-53-55(43-63(61)83-35-27-75-19-17-71-23-31-79-59)68(4)48-12-8-7-11-47(48)67(53,3)54-42-62-64(44-56(54)68)84-36-28-76-20-18-72-24-32-80-60-40-52(66)50(65)38-58(60)78-30-22-70-14-16-74-26-34-82-62;2*1-2-3;4*2-1(3)4/h5-12,37-44H,13-36H2,1-4H3;2*1H3;4*1H
InChIKeyRRXLWDLLUSEVPK-UHFFFAOYSA-N
MW1708.96 g/mol
LogP18.27
Rot. Bonds

About bis(acetonitrile);chloroform;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene

bis(acetonitrile);chloroform;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene (PubChem CID 139039300) has the molecular formula C76H86Cl12N2O16 and a molecular weight of 1708.96 g/mol. Its IUPAC name is bis(acetonitrile);chloroform;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene.

Molecular Properties

Compound Namebis(acetonitrile);chloroform;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene
PubChem CID139039300
Molecular FormulaC76H86Cl12N2O16
Molecular Weight1708.96 g/mol
Exact Mass1702.22
IUPAC Namebis(acetonitrile);chloroform;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene
SMILESCC#N.CC#N.CC12c3ccccc3C3(C)c4cc5c(cc41)OCCOCCOCCOc1cc4c(cc1OCCOCCOCCO5)C1(C)c5ccccc5C4(C)c4cc5c(cc41)OCCOCCOCCOc1cc3c2cc1OCCOCCOCCO5.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C68H76O16.2C2H3N.4CHCl3/c1-65-45-9-5-6-10-46(45)66(2)51-39-59-57(37-49(51)65)77-29-21-69-13-15-73-25-33-81-61-41-53-55(43-63(61)83-35-27-75-19-17-71-23-31-79-59)68(4)48-12-8-7-11-47(48)67(53,3)54-42-62-64(44-56(54)68)84-36-28-76-20-18-72-24-32-80-60-40-52(66)50(65)38-58(60)78-30-22-70-14-16-74-26-34-82-62;2*1-2-3;4*2-1(3)4/h5-12,37-44H,13-36H2,1-4H3;2*1H3;4*1H
InChIKeyRRXLWDLLUSEVPK-UHFFFAOYSA-N
XLogP18.27
TPSA195.26 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001708.96
LogP ≤ 518.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze bis(acetonitrile);chloroform;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene with MolForge

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Related Compounds

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CID 102174941
bis(4-(4-methoxyphenyl)pyridin-1-ium);1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene;dihexafluorophosphate;dihydrate
CID 139186693
1,15,18,32-tetramethyl-5,8,11,22,25,28,36,39,42,49,52,55-dodecaoxaundecacyclo[30.26.2.02,31.04,29.012,21.014,19.015,46.018,45.033,58.035,56.043,48]hexaconta-2,4(29),12(21),13,19,30,33,35(56),43(48),44,46,57-dodecaene
CID 101440695
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-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-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
4,7,10,14,17,20-hexaoxatricyclo[11.7.0.03,11]icosa-1(13),2,11-triene
CID 176853377
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile
CID 3956324
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine
CID 2724828
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

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);chloroform;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene?
The IUPAC name of bis(acetonitrile);chloroform;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene (CID 139039300) is bis(acetonitrile);chloroform;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene.
What is the SMILES notation for bis(acetonitrile);chloroform;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene?
The canonical SMILES for bis(acetonitrile);chloroform;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene is CC#N.CC#N.CC12c3ccccc3C3(C)c4cc5c(cc41)OCCOCCOCCOc1cc4c(cc1OCCOCCOCCO5)C1(C)c5ccccc5C4(C)c4cc5c(cc41)OCCOCCOCCOc1cc3c2cc1OCCOCCOCCO5.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.
What is the InChIKey of bis(acetonitrile);chloroform;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene?
The InChIKey is RRXLWDLLUSEVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H76O16.2C2H3N.4CHCl3/c1-65-45-9-5-6-10-46(45)66(2)51-39-59-57(37-49(51)65)77-29-21-69-13-15-73-25-33-81-61-41-53-55(43-63(61)83-35-27-75-19-17-71-23-31-79-59)68(4)48-12-8-7-11-47(48)67(53,3)54-42-62-64(44-56(54)68)84-36-28-76-20-18-72-24-32-80-60-40-52(66)50(65)38-58(60)78-30-22-70-14-16-74-26-34-82-62;2*1-2-3;4*2-1(3)4/h5-12,37-44H,13-36H2,1-4H3;2*1H3;4*1H.
What are the key properties of bis(acetonitrile);chloroform;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene?
bis(acetonitrile);chloroform;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene has a molecular weight of 1708.96 g/mol, XLogP of 18.27, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);chloroform;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene is sourced from PubChem (CID 139039300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).