bis(acetonitrile);2,5,12,15,22,25-hexaoxatetracyclo[24.4.0.06,11.016,21]triaconta-1(30),6,8,10,16,18,20,26,28-nonaene

C28H30N2O6 — CID 139058361

IUPACbis(acetonitrile);2,5,12,15,22,25-hexaoxatetracyclo[24.4.0.06,11.016,21]triaconta-1(30),6,8,10,16,18,20,26,28-nonaene
SMILESCC#N.CC#N.c1ccc2c(c1)OCCOc1ccccc1OCCOc1ccccc1OCCO2
InChIInChI=1S/C24H24O6.2C2H3N/c1-2-8-20-19(7-1)25-13-14-27-21-9-3-4-10-22(21)29-17-18-30-24-12-6-5-11-23(24)28-16-15-26-20;2*1-2-3/h1-12H,13-18H2;2*1H3
InChIKeyWDGYVHMYZYLRSM-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.43
Rot. Bonds

About bis(acetonitrile);2,5,12,15,22,25-hexaoxatetracyclo[24.4.0.06,11.016,21]triaconta-1(30),6,8,10,16,18,20,26,28-nonaene

bis(acetonitrile);2,5,12,15,22,25-hexaoxatetracyclo[24.4.0.06,11.016,21]triaconta-1(30),6,8,10,16,18,20,26,28-nonaene (PubChem CID 139058361) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is bis(acetonitrile);2,5,12,15,22,25-hexaoxatetracyclo[24.4.0.06,11.016,21]triaconta-1(30),6,8,10,16,18,20,26,28-nonaene.

Molecular Properties

Compound Namebis(acetonitrile);2,5,12,15,22,25-hexaoxatetracyclo[24.4.0.06,11.016,21]triaconta-1(30),6,8,10,16,18,20,26,28-nonaene
PubChem CID139058361
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Namebis(acetonitrile);2,5,12,15,22,25-hexaoxatetracyclo[24.4.0.06,11.016,21]triaconta-1(30),6,8,10,16,18,20,26,28-nonaene
SMILESCC#N.CC#N.c1ccc2c(c1)OCCOc1ccccc1OCCOc1ccccc1OCCO2
InChIInChI=1S/C24H24O6.2C2H3N/c1-2-8-20-19(7-1)25-13-14-27-21-9-3-4-10-22(21)29-17-18-30-24-12-6-5-11-23(24)28-16-15-26-20;2*1-2-3/h1-12H,13-18H2;2*1H3
InChIKeyWDGYVHMYZYLRSM-UHFFFAOYSA-N
XLogP5.43
TPSA102.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze bis(acetonitrile);2,5,12,15,22,25-hexaoxatetracyclo[24.4.0.06,11.016,21]triaconta-1(30),6,8,10,16,18,20,26,28-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);2,5,12,15,22,25-hexaoxatetracyclo[24.4.0.06,11.016,21]triaconta-1(30),6,8,10,16,18,20,26,28-nonaene?
The IUPAC name of bis(acetonitrile);2,5,12,15,22,25-hexaoxatetracyclo[24.4.0.06,11.016,21]triaconta-1(30),6,8,10,16,18,20,26,28-nonaene (CID 139058361) is bis(acetonitrile);2,5,12,15,22,25-hexaoxatetracyclo[24.4.0.06,11.016,21]triaconta-1(30),6,8,10,16,18,20,26,28-nonaene.
What is the SMILES notation for bis(acetonitrile);2,5,12,15,22,25-hexaoxatetracyclo[24.4.0.06,11.016,21]triaconta-1(30),6,8,10,16,18,20,26,28-nonaene?
The canonical SMILES for bis(acetonitrile);2,5,12,15,22,25-hexaoxatetracyclo[24.4.0.06,11.016,21]triaconta-1(30),6,8,10,16,18,20,26,28-nonaene is CC#N.CC#N.c1ccc2c(c1)OCCOc1ccccc1OCCOc1ccccc1OCCO2.
What is the InChIKey of bis(acetonitrile);2,5,12,15,22,25-hexaoxatetracyclo[24.4.0.06,11.016,21]triaconta-1(30),6,8,10,16,18,20,26,28-nonaene?
The InChIKey is WDGYVHMYZYLRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O6.2C2H3N/c1-2-8-20-19(7-1)25-13-14-27-21-9-3-4-10-22(21)29-17-18-30-24-12-6-5-11-23(24)28-16-15-26-20;2*1-2-3/h1-12H,13-18H2;2*1H3.
What are the key properties of bis(acetonitrile);2,5,12,15,22,25-hexaoxatetracyclo[24.4.0.06,11.016,21]triaconta-1(30),6,8,10,16,18,20,26,28-nonaene?
bis(acetonitrile);2,5,12,15,22,25-hexaoxatetracyclo[24.4.0.06,11.016,21]triaconta-1(30),6,8,10,16,18,20,26,28-nonaene has a molecular weight of 490.56 g/mol, XLogP of 5.43, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);2,5,12,15,22,25-hexaoxatetracyclo[24.4.0.06,11.016,21]triaconta-1(30),6,8,10,16,18,20,26,28-nonaene is sourced from PubChem (CID 139058361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).