but-2-yne;9,11,29,31,41,43-hexaoxadecacyclo[19.19.3.38,35.315,28.112,16.132,36.03,38.018,23.05,46.025,49]henpentaconta-1,3(38),5(46),6,8(47),12(51),13,15,18(23),19,21,25(49),26,28(48),32(44),33,35,39-octadecaene;methane

C50H46O6 — CID 158497175

IUPACbut-2-yne;9,11,29,31,41,43-hexaoxadecacyclo[19.19.3.38,35.315,28.112,16.132,36.03,38.018,23.05,46.025,49]henpentaconta-1,3(38),5(46),6,8(47),12(51),13,15,18(23),19,21,25(49),26,28(48),32(44),33,35,39-octadecaene;methane
SMILESC.CC#CC.c1cc2c3cc1OCOc1ccc4c(c1)Cc1ccc5cc1Cc1ccc(cc1C4)OCOc1ccc(c(c1)Cc1ccc(cc1C2)OCO5)C3
InChIInChI=1S/C45H36O6.C4H6.CH4/c1-7-40-19-34-14-29-2-8-43-21-36(29)15-30-3-9-41(20-35(30)13-28(1)34)48-26-49-44-11-5-32-16-37-22-42(47-25-46-40)10-4-31(37)17-38-24-45(51-27-50-43)12-6-33(38)18-39(32)23-44;1-3-4-2;/h1-12,19-24H,13-18,25-27H2;1-2H3;1H4
InChIKeyHJLASZUINGHMEC-UHFFFAOYSA-N
MW742.91 g/mol
LogP10.40
Rot. Bonds

About but-2-yne;9,11,29,31,41,43-hexaoxadecacyclo[19.19.3.38,35.315,28.112,16.132,36.03,38.018,23.05,46.025,49]henpentaconta-1,3(38),5(46),6,8(47),12(51),13,15,18(23),19,21,25(49),26,28(48),32(44),33,35,39-octadecaene;methane

but-2-yne;9,11,29,31,41,43-hexaoxadecacyclo[19.19.3.38,35.315,28.112,16.132,36.03,38.018,23.05,46.025,49]henpentaconta-1,3(38),5(46),6,8(47),12(51),13,15,18(23),19,21,25(49),26,28(48),32(44),33,35,39-octadecaene;methane (PubChem CID 158497175) has the molecular formula C50H46O6 and a molecular weight of 742.91 g/mol. Its IUPAC name is but-2-yne;9,11,29,31,41,43-hexaoxadecacyclo[19.19.3.38,35.315,28.112,16.132,36.03,38.018,23.05,46.025,49]henpentaconta-1,3(38),5(46),6,8(47),12(51),13,15,18(23),19,21,25(49),26,28(48),32(44),33,35,39-octadecaene;methane.

Molecular Properties

Compound Namebut-2-yne;9,11,29,31,41,43-hexaoxadecacyclo[19.19.3.38,35.315,28.112,16.132,36.03,38.018,23.05,46.025,49]henpentaconta-1,3(38),5(46),6,8(47),12(51),13,15,18(23),19,21,25(49),26,28(48),32(44),33,35,39-octadecaene;methane
PubChem CID158497175
Molecular FormulaC50H46O6
Molecular Weight742.91 g/mol
Exact Mass742.33
IUPAC Namebut-2-yne;9,11,29,31,41,43-hexaoxadecacyclo[19.19.3.38,35.315,28.112,16.132,36.03,38.018,23.05,46.025,49]henpentaconta-1,3(38),5(46),6,8(47),12(51),13,15,18(23),19,21,25(49),26,28(48),32(44),33,35,39-octadecaene;methane
SMILESC.CC#CC.c1cc2c3cc1OCOc1ccc4c(c1)Cc1ccc5cc1Cc1ccc(cc1C4)OCOc1ccc(c(c1)Cc1ccc(cc1C2)OCO5)C3
InChIInChI=1S/C45H36O6.C4H6.CH4/c1-7-40-19-34-14-29-2-8-43-21-36(29)15-30-3-9-41(20-35(30)13-28(1)34)48-26-49-44-11-5-32-16-37-22-42(47-25-46-40)10-4-31(37)17-38-24-45(51-27-50-43)12-6-33(38)18-39(32)23-44;1-3-4-2;/h1-12,19-24H,13-18,25-27H2;1-2H3;1H4
InChIKeyHJLASZUINGHMEC-UHFFFAOYSA-N
XLogP10.40
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.91
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze but-2-yne;9,11,29,31,41,43-hexaoxadecacyclo[19.19.3.38,35.315,28.112,16.132,36.03,38.018,23.05,46.025,49]henpentaconta-1,3(38),5(46),6,8(47),12(51),13,15,18(23),19,21,25(49),26,28(48),32(44),33,35,39-octadecaene;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of but-2-yne;9,11,29,31,41,43-hexaoxadecacyclo[19.19.3.38,35.315,28.112,16.132,36.03,38.018,23.05,46.025,49]henpentaconta-1,3(38),5(46),6,8(47),12(51),13,15,18(23),19,21,25(49),26,28(48),32(44),33,35,39-octadecaene;methane?
The IUPAC name of but-2-yne;9,11,29,31,41,43-hexaoxadecacyclo[19.19.3.38,35.315,28.112,16.132,36.03,38.018,23.05,46.025,49]henpentaconta-1,3(38),5(46),6,8(47),12(51),13,15,18(23),19,21,25(49),26,28(48),32(44),33,35,39-octadecaene;methane (CID 158497175) is but-2-yne;9,11,29,31,41,43-hexaoxadecacyclo[19.19.3.38,35.315,28.112,16.132,36.03,38.018,23.05,46.025,49]henpentaconta-1,3(38),5(46),6,8(47),12(51),13,15,18(23),19,21,25(49),26,28(48),32(44),33,35,39-octadecaene;methane.
What is the SMILES notation for but-2-yne;9,11,29,31,41,43-hexaoxadecacyclo[19.19.3.38,35.315,28.112,16.132,36.03,38.018,23.05,46.025,49]henpentaconta-1,3(38),5(46),6,8(47),12(51),13,15,18(23),19,21,25(49),26,28(48),32(44),33,35,39-octadecaene;methane?
The canonical SMILES for but-2-yne;9,11,29,31,41,43-hexaoxadecacyclo[19.19.3.38,35.315,28.112,16.132,36.03,38.018,23.05,46.025,49]henpentaconta-1,3(38),5(46),6,8(47),12(51),13,15,18(23),19,21,25(49),26,28(48),32(44),33,35,39-octadecaene;methane is C.CC#CC.c1cc2c3cc1OCOc1ccc4c(c1)Cc1ccc5cc1Cc1ccc(cc1C4)OCOc1ccc(c(c1)Cc1ccc(cc1C2)OCO5)C3.
What is the InChIKey of but-2-yne;9,11,29,31,41,43-hexaoxadecacyclo[19.19.3.38,35.315,28.112,16.132,36.03,38.018,23.05,46.025,49]henpentaconta-1,3(38),5(46),6,8(47),12(51),13,15,18(23),19,21,25(49),26,28(48),32(44),33,35,39-octadecaene;methane?
The InChIKey is HJLASZUINGHMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36O6.C4H6.CH4/c1-7-40-19-34-14-29-2-8-43-21-36(29)15-30-3-9-41(20-35(30)13-28(1)34)48-26-49-44-11-5-32-16-37-22-42(47-25-46-40)10-4-31(37)17-38-24-45(51-27-50-43)12-6-33(38)18-39(32)23-44;1-3-4-2;/h1-12,19-24H,13-18,25-27H2;1-2H3;1H4.
What are the key properties of but-2-yne;9,11,29,31,41,43-hexaoxadecacyclo[19.19.3.38,35.315,28.112,16.132,36.03,38.018,23.05,46.025,49]henpentaconta-1,3(38),5(46),6,8(47),12(51),13,15,18(23),19,21,25(49),26,28(48),32(44),33,35,39-octadecaene;methane?
but-2-yne;9,11,29,31,41,43-hexaoxadecacyclo[19.19.3.38,35.315,28.112,16.132,36.03,38.018,23.05,46.025,49]henpentaconta-1,3(38),5(46),6,8(47),12(51),13,15,18(23),19,21,25(49),26,28(48),32(44),33,35,39-octadecaene;methane has a molecular weight of 742.91 g/mol, XLogP of 10.40, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;9,11,29,31,41,43-hexaoxadecacyclo[19.19.3.38,35.315,28.112,16.132,36.03,38.018,23.05,46.025,49]henpentaconta-1,3(38),5(46),6,8(47),12(51),13,15,18(23),19,21,25(49),26,28(48),32(44),33,35,39-octadecaene;methane is sourced from PubChem (CID 158497175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).