tris(acetonitrile);2,9,31-trimethoxy-11,29,37-trioxa-17,20,23,43-tetrazanonacyclo[18.16.9.37,30.212,15.225,28.238,41.16,10.04,35.033,49]pentapentaconta-1,3,6(55),7,9,12(54),13,15(53),25,27,30,32,35,38(47),39,41(46),48,51-octadecaene;dihydrate

C57H67N7O8 — CID 139132322

About tris(acetonitrile);2,9,31-trimethoxy-11,29,37-trioxa-17,20,23,43-tetrazanonacyclo[18.16.9.37,30.212,15.225,28.238,41.16,10.04,35.033,49]pentapentaconta-1,3,6(55),7,9,12(54),13,15(53),25,27,30,32,35,38(47),39,41(46),48,51-octadecaene;dihydrate

tris(acetonitrile);2,9,31-trimethoxy-11,29,37-trioxa-17,20,23,43-tetrazanonacyclo[18.16.9.37,30.212,15.225,28.238,41.16,10.04,35.033,49]pentapentaconta-1,3,6(55),7,9,12(54),13,15(53),25,27,30,32,35,38(47),39,41(46),48,51-octadecaene;dihydrate (PubChem CID 139132322) has the molecular formula C57H67N7O8 and a molecular weight of 978.20 g/mol. Its IUPAC name is tris(acetonitrile);2,9,31-trimethoxy-11,29,37-trioxa-17,20,23,43-tetrazanonacyclo[18.16.9.37,30.212,15.225,28.238,41.16,10.04,35.033,49]pentapentaconta-1,3,6(55),7,9,12(54),13,15(53),25,27,30,32,35,38(47),39,41(46),48,51-octadecaene;dihydrate.

Molecular Properties

• Compound Name: tris(acetonitrile);2,9,31-trimethoxy-11,29,37-trioxa-17,20,23,43-tetrazanonacyclo[18.16.9.37,30.212,15.225,28.238,41.16,10.04,35.033,49]pentapentaconta-1,3,6(55),7,9,12(54),13,15(53),25,27,30,32,35,38(47),39,41(46),48,51-octadecaene;dihydrate
• PubChem CID: 139132322
• Molecular Formula: C57H67N7O8
• Molecular Weight: 978.20 g/mol
• Exact Mass: 977.51
• IUPAC Name: tris(acetonitrile);2,9,31-trimethoxy-11,29,37-trioxa-17,20,23,43-tetrazanonacyclo[18.16.9.37,30.212,15.225,28.238,41.16,10.04,35.033,49]pentapentaconta-1,3,6(55),7,9,12(54),13,15(53),25,27,30,32,35,38(47),39,41(46),48,51-octadecaene;dihydrate
• SMILES: CC#N.CC#N.CC#N.COc1cc2c3cc1Oc1ccc(cc1)CNCCN1CCNCc4ccc(cc4)Oc4cc(c(cc4OC)C3)Cc3cc(OC)c(cc3C2)Oc2ccc(cc2)CNCC1.O.O
• InChI: InChI=1S/C51H54N4O6.3C2H3N.2H2O/c1-56-46-25-37-22-41-29-50-48(58-3)27-39(41)24-42-30-51-47(57-2)26-38(42)23-40(37)28-49(46)59-43-10-4-34(5-11-43)31-52-16-19-55(20-17-53-32-35-6-12-44(60-50)13-7-35)21-18-54-33-36-8-14-45(61-51)15-9-36;3*1-2-3;;/h4-15,25-30,52-54H,16-24,31-33H2,1-3H3;3*1H3;2*1H2
• InChIKey: OWEZMPNRHOBBBI-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 229.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.20
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tris(acetonitrile);2,9,31-trimethoxy-11,29,37-trioxa-17,20,23,43-tetrazanonacyclo[18.16.9.37,30.212,15.225,28.238,41.16,10.04,35.033,49]pentapentaconta-1,3,6(55),7,9,12(54),13,15(53),25,27,30,32,35,38(47),39,41(46),48,51-octadecaene;dihydrate?

The IUPAC name of tris(acetonitrile);2,9,31-trimethoxy-11,29,37-trioxa-17,20,23,43-tetrazanonacyclo[18.16.9.37,30.212,15.225,28.238,41.16,10.04,35.033,49]pentapentaconta-1,3,6(55),7,9,12(54),13,15(53),25,27,30,32,35,38(47),39,41(46),48,51-octadecaene;dihydrate (CID 139132322) is tris(acetonitrile);2,9,31-trimethoxy-11,29,37-trioxa-17,20,23,43-tetrazanonacyclo[18.16.9.37,30.212,15.225,28.238,41.16,10.04,35.033,49]pentapentaconta-1,3,6(55),7,9,12(54),13,15(53),25,27,30,32,35,38(47),39,41(46),48,51-octadecaene;dihydrate.

What is the SMILES notation for tris(acetonitrile);2,9,31-trimethoxy-11,29,37-trioxa-17,20,23,43-tetrazanonacyclo[18.16.9.37,30.212,15.225,28.238,41.16,10.04,35.033,49]pentapentaconta-1,3,6(55),7,9,12(54),13,15(53),25,27,30,32,35,38(47),39,41(46),48,51-octadecaene;dihydrate?

The canonical SMILES for tris(acetonitrile);2,9,31-trimethoxy-11,29,37-trioxa-17,20,23,43-tetrazanonacyclo[18.16.9.37,30.212,15.225,28.238,41.16,10.04,35.033,49]pentapentaconta-1,3,6(55),7,9,12(54),13,15(53),25,27,30,32,35,38(47),39,41(46),48,51-octadecaene;dihydrate is CC#N.CC#N.CC#N.COc1cc2c3cc1Oc1ccc(cc1)CNCCN1CCNCc4ccc(cc4)Oc4cc(c(cc4OC)C3)Cc3cc(OC)c(cc3C2)Oc2ccc(cc2)CNCC1.O.O.

What is the InChIKey of tris(acetonitrile);2,9,31-trimethoxy-11,29,37-trioxa-17,20,23,43-tetrazanonacyclo[18.16.9.37,30.212,15.225,28.238,41.16,10.04,35.033,49]pentapentaconta-1,3,6(55),7,9,12(54),13,15(53),25,27,30,32,35,38(47),39,41(46),48,51-octadecaene;dihydrate?

The InChIKey is OWEZMPNRHOBBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N4O6.3C2H3N.2H2O/c1-56-46-25-37-22-41-29-50-48(58-3)27-39(41)24-42-30-51-47(57-2)26-38(42)23-40(37)28-49(46)59-43-10-4-34(5-11-43)31-52-16-19-55(20-17-53-32-35-6-12-44(60-50)13-7-35)21-18-54-33-36-8-14-45(61-51)15-9-36;3*1-2-3;;/h4-15,25-30,52-54H,16-24,31-33H2,1-3H3;3*1H3;2*1H2.

What are the key properties of tris(acetonitrile);2,9,31-trimethoxy-11,29,37-trioxa-17,20,23,43-tetrazanonacyclo[18.16.9.37,30.212,15.225,28.238,41.16,10.04,35.033,49]pentapentaconta-1,3,6(55),7,9,12(54),13,15(53),25,27,30,32,35,38(47),39,41(46),48,51-octadecaene;dihydrate?

tris(acetonitrile);2,9,31-trimethoxy-11,29,37-trioxa-17,20,23,43-tetrazanonacyclo[18.16.9.37,30.212,15.225,28.238,41.16,10.04,35.033,49]pentapentaconta-1,3,6(55),7,9,12(54),13,15(53),25,27,30,32,35,38(47),39,41(46),48,51-octadecaene;dihydrate has a molecular weight of 978.20 g/mol, XLogP of 8.71, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tris(acetonitrile);2,9,31-trimethoxy-11,29,37-trioxa-17,20,23,43-tetrazanonacyclo[18.16.9.37,30.212,15.225,28.238,41.16,10.04,35.033,49]pentapentaconta-1,3,6(55),7,9,12(54),13,15(53),25,27,30,32,35,38(47),39,41(46),48,51-octadecaene;dihydrate is sourced from PubChem (CID 139132322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).