2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile

C28H23N3O — CID 19094838

IUPAC2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)OC(c2ccccc2)=C1
InChIInChI=1S/C28H23N3O/c29-18-25(19-30)24-16-26(32-27(17-24)21-6-2-1-3-7-21)11-10-20-14-22-8-4-12-31-13-5-9-23(15-20)28(22)31/h1-3,6-7,10-11,14-17H,4-5,8-9,12-13H2/b11-10+
InChIKeyUWHAIEPOMNMPDI-ZHACJKMWSA-N
MW417.51 g/mol
LogP5.70
Rot. Bonds3

About 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile (PubChem CID 19094838) has the molecular formula C28H23N3O and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
PubChem CID19094838
Molecular FormulaC28H23N3O
Molecular Weight417.51 g/mol
Exact Mass417.18
IUPAC Name2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)OC(c2ccccc2)=C1
InChIInChI=1S/C28H23N3O/c29-18-25(19-30)24-16-26(32-27(17-24)21-6-2-1-3-7-21)11-10-20-14-22-8-4-12-31-13-5-9-23(15-20)28(22)31/h1-3,6-7,10-11,14-17H,4-5,8-9,12-13H2/b11-10+
InChIKeyUWHAIEPOMNMPDI-ZHACJKMWSA-N
XLogP5.70
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.70
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-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile (CID 19094838) is 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile is N#CC(C#N)=C1C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)OC(c2ccccc2)=C1.
What is the InChIKey of 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile?
The InChIKey is UWHAIEPOMNMPDI-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H23N3O/c29-18-25(19-30)24-16-26(32-27(17-24)21-6-2-1-3-7-21)11-10-20-14-22-8-4-12-31-13-5-9-23(15-20)28(22)31/h1-3,6-7,10-11,14-17H,4-5,8-9,12-13H2/b11-10+.
What are the key properties of 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile?
2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile has a molecular weight of 417.51 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 19094838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).