5-oxapentacyclo[7.7.1.02,8.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4,4,6,6-tetracarbonitrile

C20H10N4O — CID 23163299

IUPAC5-oxapentacyclo[7.7.1.02,8.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4,4,6,6-tetracarbonitrile
SMILESN#CC1(C#N)OC(C#N)(C#N)C2C3c4cccc5cccc(c45)C3C21
InChIInChI=1S/C20H10N4O/c21-7-19(8-22)17-15-12-5-1-3-11-4-2-6-13(14(11)12)16(15)18(17)20(9-23,10-24)25-19/h1-6,15-18H
InChIKeyBEMCVELNAIERPA-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.87
Rot. Bonds

About 5-oxapentacyclo[7.7.1.02,8.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4,4,6,6-tetracarbonitrile

5-oxapentacyclo[7.7.1.02,8.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4,4,6,6-tetracarbonitrile (PubChem CID 23163299) has the molecular formula C20H10N4O and a molecular weight of 322.33 g/mol. Its IUPAC name is 5-oxapentacyclo[7.7.1.02,8.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4,4,6,6-tetracarbonitrile.

Molecular Properties

Compound Name5-oxapentacyclo[7.7.1.02,8.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4,4,6,6-tetracarbonitrile
PubChem CID23163299
Molecular FormulaC20H10N4O
Molecular Weight322.33 g/mol
Exact Mass322.09
IUPAC Name5-oxapentacyclo[7.7.1.02,8.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4,4,6,6-tetracarbonitrile
SMILESN#CC1(C#N)OC(C#N)(C#N)C2C3c4cccc5cccc(c45)C3C21
InChIInChI=1S/C20H10N4O/c21-7-19(8-22)17-15-12-5-1-3-11-4-2-6-13(14(11)12)16(15)18(17)20(9-23,10-24)25-19/h1-6,15-18H
InChIKeyBEMCVELNAIERPA-UHFFFAOYSA-N
XLogP2.87
TPSA104.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-oxapentacyclo[7.7.1.02,8.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4,4,6,6-tetracarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-oxapentacyclo[7.7.1.02,8.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4,4,6,6-tetracarbonitrile?
The IUPAC name of 5-oxapentacyclo[7.7.1.02,8.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4,4,6,6-tetracarbonitrile (CID 23163299) is 5-oxapentacyclo[7.7.1.02,8.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4,4,6,6-tetracarbonitrile.
What is the SMILES notation for 5-oxapentacyclo[7.7.1.02,8.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4,4,6,6-tetracarbonitrile?
The canonical SMILES for 5-oxapentacyclo[7.7.1.02,8.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4,4,6,6-tetracarbonitrile is N#CC1(C#N)OC(C#N)(C#N)C2C3c4cccc5cccc(c45)C3C21.
What is the InChIKey of 5-oxapentacyclo[7.7.1.02,8.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4,4,6,6-tetracarbonitrile?
The InChIKey is BEMCVELNAIERPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N4O/c21-7-19(8-22)17-15-12-5-1-3-11-4-2-6-13(14(11)12)16(15)18(17)20(9-23,10-24)25-19/h1-6,15-18H.
What are the key properties of 5-oxapentacyclo[7.7.1.02,8.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4,4,6,6-tetracarbonitrile?
5-oxapentacyclo[7.7.1.02,8.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4,4,6,6-tetracarbonitrile has a molecular weight of 322.33 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxapentacyclo[7.7.1.02,8.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4,4,6,6-tetracarbonitrile is sourced from PubChem (CID 23163299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).