4,12-ditert-butyl-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene

C19H26N2 — CID 118636759

IUPAC4,12-ditert-butyl-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene
SMILESCC(C)(C)C1=CC2=C3C=C(C(C)(C)C)C=CN3CN2C=C1
InChIInChI=1S/C19H26N2/c1-18(2,3)14-7-9-20-13-21-10-8-15(19(4,5)6)12-17(21)16(20)11-14/h7-12H,13H2,1-6H3
InChIKeyKMWSBXQNCJWACA-UHFFFAOYSA-N
MW282.43 g/mol
LogP4.77
Rot. Bonds

About 4,12-ditert-butyl-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene

4,12-ditert-butyl-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene (PubChem CID 118636759) has the molecular formula C19H26N2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 4,12-ditert-butyl-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene.

Molecular Properties

Compound Name4,12-ditert-butyl-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene
PubChem CID118636759
Molecular FormulaC19H26N2
Molecular Weight282.43 g/mol
Exact Mass282.21
IUPAC Name4,12-ditert-butyl-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene
SMILESCC(C)(C)C1=CC2=C3C=C(C(C)(C)C)C=CN3CN2C=C1
InChIInChI=1S/C19H26N2/c1-18(2,3)14-7-9-20-13-21-10-8-15(19(4,5)6)12-17(21)16(20)11-14/h7-12H,13H2,1-6H3
InChIKeyKMWSBXQNCJWACA-UHFFFAOYSA-N
XLogP4.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,12-ditert-butyl-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene?
The IUPAC name of 4,12-ditert-butyl-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene (CID 118636759) is 4,12-ditert-butyl-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene.
What is the SMILES notation for 4,12-ditert-butyl-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene?
The canonical SMILES for 4,12-ditert-butyl-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene is CC(C)(C)C1=CC2=C3C=C(C(C)(C)C)C=CN3CN2C=C1.
What is the InChIKey of 4,12-ditert-butyl-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene?
The InChIKey is KMWSBXQNCJWACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2/c1-18(2,3)14-7-9-20-13-21-10-8-15(19(4,5)6)12-17(21)16(20)11-14/h7-12H,13H2,1-6H3.
What are the key properties of 4,12-ditert-butyl-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene?
4,12-ditert-butyl-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene has a molecular weight of 282.43 g/mol, XLogP of 4.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-ditert-butyl-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene is sourced from PubChem (CID 118636759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).