6,19-diethoxypentacyclo[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

C28H24N2O2 — CID 134400793

IUPAC6,19-diethoxypentacyclo[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
SMILESCCOc1ccc2c(c1)CCc1c(C#N)c(C#N)c3c(c1-2)-c1ccc(OCC)cc1CC3
InChIInChI=1S/C28H24N2O2/c1-3-31-19-7-11-21-17(13-19)5-9-23-25(15-29)26(16-30)24-10-6-18-14-20(32-4-2)8-12-22(18)28(24)27(21)23/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyBOEIZQKHUKXSMX-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.76
Rot. Bonds4

About 6,19-diethoxypentacyclo[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-diethoxypentacyclo[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 134400793) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 6,19-diethoxypentacyclo[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-diethoxypentacyclo[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 CID134400793
Molecular FormulaC28H24N2O2
Molecular Weight420.51 g/mol
Exact Mass420.18
IUPAC Name6,19-diethoxypentacyclo[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
SMILESCCOc1ccc2c(c1)CCc1c(C#N)c(C#N)c3c(c1-2)-c1ccc(OCC)cc1CC3
InChIInChI=1S/C28H24N2O2/c1-3-31-19-7-11-21-17(13-19)5-9-23-25(15-29)26(16-30)24-10-6-18-14-20(32-4-2)8-12-22(18)28(24)27(21)23/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyBOEIZQKHUKXSMX-UHFFFAOYSA-N
XLogP5.76
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,19-diethoxypentacyclo[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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Related Compounds

CID 104171
CID 104171
CID 104172
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CID 104291
CID 104292
CID 104292
CID 104173
CID 104173
CID 162465
CID 162465
CID 80063
CID 80063
CID 15569251
CID 15569251
CID 11264068
CID 11264068
CID 2840350
CID 2840350
CID 371798
CID 371798
CID 853552
CID 853552

Frequently Asked Questions

What is the IUPAC name of 6,19-diethoxypentacyclo[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-diethoxypentacyclo[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 134400793) is 6,19-diethoxypentacyclo[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-diethoxypentacyclo[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-diethoxypentacyclo[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 CCOc1ccc2c(c1)CCc1c(C#N)c(C#N)c3c(c1-2)-c1ccc(OCC)cc1CC3.
What is the InChIKey of 6,19-diethoxypentacyclo[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 BOEIZQKHUKXSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2/c1-3-31-19-7-11-21-17(13-19)5-9-23-25(15-29)26(16-30)24-10-6-18-14-20(32-4-2)8-12-22(18)28(24)27(21)23/h7-8,11-14H,3-6,9-10H2,1-2H3.
What are the key properties of 6,19-diethoxypentacyclo[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-diethoxypentacyclo[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 420.51 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,19-diethoxypentacyclo[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 134400793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).