2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile

C35H30N4O3 — CID 142016274

About 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 142016274) has the molecular formula C35H30N4O3 and a molecular weight of 554.65 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-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile
• PubChem CID: 142016274
• Molecular Formula: C35H30N4O3
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.23
• IUPAC Name: 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile
• SMILES: CN(C)c1ccc2cc(/C=C/C3=CC(=C(C#N)C#N)C=C(/C=C/c4cc5c6c(c4)CCCN6CCC5)O3)c(=O)oc2c1
• InChI: InChI=1S/C35H30N4O3/c1-38(2)30-10-8-24-17-27(35(40)42-33(24)20-30)9-12-32-19-28(29(21-36)22-37)18-31(41-32)11-7-23-15-25-5-3-13-39-14-4-6-26(16-23)34(25)39/h7-12,15-20H,3-6,13-14H2,1-2H3/b11-7+,12-9+
• InChIKey: LADMVHBLPUOBQN-HNWKWBPYSA-N
• XLogP: 6.43
• TPSA: 93.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]pyran-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-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile (CID 142016274) is 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]pyran-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-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]pyran-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-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile is CN(C)c1ccc2cc(/C=C/C3=CC(=C(C#N)C#N)C=C(/C=C/c4cc5c6c(c4)CCCN6CCC5)O3)c(=O)oc2c1.

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-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile?

The InChIKey is LADMVHBLPUOBQN-HNWKWBPYSA-N. The full InChI is InChI=1S/C35H30N4O3/c1-38(2)30-10-8-24-17-27(35(40)42-33(24)20-30)9-12-32-19-28(29(21-36)22-37)18-31(41-32)11-7-23-15-25-5-3-13-39-14-4-6-26(16-23)34(25)39/h7-12,15-20H,3-6,13-14H2,1-2H3/b11-7+,12-9+.

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-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile?

2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 554.65 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 142016274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).