10-ethyl-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene-4,5,8-tricarbonitrile

C17H9N7 — CID 718944

IUPAC10-ethyl-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene-4,5,8-tricarbonitrile
SMILESCCn1c2ccccc2n2c3nc(C#N)c(C#N)nc3c(C#N)c12
InChIInChI=1S/C17H9N7/c1-2-23-13-5-3-4-6-14(13)24-16-15(10(7-18)17(23)24)21-11(8-19)12(9-20)22-16/h3-6H,2H2,1H3
InChIKeyGCGYEHFYPLGTCI-UHFFFAOYSA-N
MW311.31 g/mol
LogP2.47
Rot. Bonds1

About 10-ethyl-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene-4,5,8-tricarbonitrile

10-ethyl-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene-4,5,8-tricarbonitrile (PubChem CID 718944) has the molecular formula C17H9N7 and a molecular weight of 311.31 g/mol. Its IUPAC name is 10-ethyl-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene-4,5,8-tricarbonitrile.

Molecular Properties

Compound Name10-ethyl-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene-4,5,8-tricarbonitrile
PubChem CID718944
Molecular FormulaC17H9N7
Molecular Weight311.31 g/mol
Exact Mass311.09
IUPAC Name10-ethyl-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene-4,5,8-tricarbonitrile
SMILESCCn1c2ccccc2n2c3nc(C#N)c(C#N)nc3c(C#N)c12
InChIInChI=1S/C17H9N7/c1-2-23-13-5-3-4-6-14(13)24-16-15(10(7-18)17(23)24)21-11(8-19)12(9-20)22-16/h3-6H,2H2,1H3
InChIKeyGCGYEHFYPLGTCI-UHFFFAOYSA-N
XLogP2.47
TPSA106.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-ethyl-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene-4,5,8-tricarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene-4,5,8-tricarbonitrile?
The IUPAC name of 10-ethyl-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene-4,5,8-tricarbonitrile (CID 718944) is 10-ethyl-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene-4,5,8-tricarbonitrile.
What is the SMILES notation for 10-ethyl-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene-4,5,8-tricarbonitrile?
The canonical SMILES for 10-ethyl-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene-4,5,8-tricarbonitrile is CCn1c2ccccc2n2c3nc(C#N)c(C#N)nc3c(C#N)c12.
What is the InChIKey of 10-ethyl-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene-4,5,8-tricarbonitrile?
The InChIKey is GCGYEHFYPLGTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N7/c1-2-23-13-5-3-4-6-14(13)24-16-15(10(7-18)17(23)24)21-11(8-19)12(9-20)22-16/h3-6H,2H2,1H3.
What are the key properties of 10-ethyl-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene-4,5,8-tricarbonitrile?
10-ethyl-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene-4,5,8-tricarbonitrile has a molecular weight of 311.31 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene-4,5,8-tricarbonitrile is sourced from PubChem (CID 718944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).