2-[2-methyl-6-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile

C25H27N3O — CID 22169315

IUPAC2-[2-methyl-6-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)O1
InChIInChI=1S/C25H27N3O/c1-16-10-17(19(14-26)15-27)13-22(29-16)18-11-20-23-21(12-18)25(4,5)7-9-28(23)8-6-24(20,2)3/h10-13H,6-9H2,1-5H3
InChIKeyYBKKHGOFBGYIGL-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.47
Rot. Bonds1

About 2-[2-methyl-6-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile

2-[2-methyl-6-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile (PubChem CID 22169315) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[2-methyl-6-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-methyl-6-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile
PubChem CID22169315
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name2-[2-methyl-6-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)O1
InChIInChI=1S/C25H27N3O/c1-16-10-17(19(14-26)15-27)13-22(29-16)18-11-20-23-21(12-18)25(4,5)7-9-28(23)8-6-24(20,2)3/h10-13H,6-9H2,1-5H3
InChIKeyYBKKHGOFBGYIGL-UHFFFAOYSA-N
XLogP5.47
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-methyl-6-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile (CID 22169315) is 2-[2-methyl-6-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-methyl-6-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-methyl-6-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)O1.
What is the InChIKey of 2-[2-methyl-6-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile?
The InChIKey is YBKKHGOFBGYIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-16-10-17(19(14-26)15-27)13-22(29-16)18-11-20-23-21(12-18)25(4,5)7-9-28(23)8-6-24(20,2)3/h10-13H,6-9H2,1-5H3.
What are the key properties of 2-[2-methyl-6-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile?
2-[2-methyl-6-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile has a molecular weight of 385.51 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 22169315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).