6,19-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile

C26H20N2O2 — CID 132509014

IUPAC6,19-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
SMILESCOc1ccc2c(c1)CCc1c(C#N)c(C#N)c3c(c1-2)-c1ccc(OC)cc1CC3
InChIInChI=1S/C26H20N2O2/c1-29-17-5-9-19-15(11-17)3-7-21-23(13-27)24(14-28)22-8-4-16-12-18(30-2)6-10-20(16)26(22)25(19)21/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyJSNKUULBNPMXAM-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.98
Rot. Bonds2

About 6,19-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile

6,19-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile (PubChem CID 132509014) has the molecular formula C26H20N2O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 6,19-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile.

Molecular Properties

Compound Name6,19-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
PubChem CID132509014
Molecular FormulaC26H20N2O2
Molecular Weight392.46 g/mol
Exact Mass392.15
IUPAC Name6,19-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
SMILESCOc1ccc2c(c1)CCc1c(C#N)c(C#N)c3c(c1-2)-c1ccc(OC)cc1CC3
InChIInChI=1S/C26H20N2O2/c1-29-17-5-9-19-15(11-17)3-7-21-23(13-27)24(14-28)22-8-4-16-12-18(30-2)6-10-20(16)26(22)25(19)21/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyJSNKUULBNPMXAM-UHFFFAOYSA-N
XLogP4.98
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,19-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,19-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile?
The IUPAC name of 6,19-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile (CID 132509014) is 6,19-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile.
What is the SMILES notation for 6,19-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile?
The canonical SMILES for 6,19-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile is COc1ccc2c(c1)CCc1c(C#N)c(C#N)c3c(c1-2)-c1ccc(OC)cc1CC3.
What is the InChIKey of 6,19-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile?
The InChIKey is JSNKUULBNPMXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2/c1-29-17-5-9-19-15(11-17)3-7-21-23(13-27)24(14-28)22-8-4-16-12-18(30-2)6-10-20(16)26(22)25(19)21/h5-6,9-12H,3-4,7-8H2,1-2H3.
What are the key properties of 6,19-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile?
6,19-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile has a molecular weight of 392.46 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,19-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile is sourced from PubChem (CID 132509014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).