2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile

C38H28N4O — CID 87508126

About 2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 87508126) has the molecular formula C38H28N4O and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
• PubChem CID: 87508126
• Molecular Formula: C38H28N4O
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.23
• IUPAC Name: 2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
• SMILES: CN(C)c1ccc(/C=C/C2=CC(=C(C#N)C#N)C=C(/C=C/c3ccc(-n4c5ccccc5c5ccccc54)cc3)O2)cc1
• InChI: InChI=1S/C38H28N4O/c1-41(2)31-17-11-27(12-18-31)15-21-33-23-29(30(25-39)26-40)24-34(43-33)22-16-28-13-19-32(20-14-28)42-37-9-5-3-7-35(37)36-8-4-6-10-38(36)42/h3-24H,1-2H3/b21-15+,22-16+
• InChIKey: QVKUFIMCUSIIEH-YHARCJFQSA-N
• XLogP: 8.72
• TPSA: 64.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?

The IUPAC name of 2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile (CID 87508126) is 2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile.

What is the SMILES notation for 2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?

The canonical SMILES for 2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile is CN(C)c1ccc(/C=C/C2=CC(=C(C#N)C#N)C=C(/C=C/c3ccc(-n4c5ccccc5c5ccccc54)cc3)O2)cc1.

What is the InChIKey of 2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?

The InChIKey is QVKUFIMCUSIIEH-YHARCJFQSA-N. The full InChI is InChI=1S/C38H28N4O/c1-41(2)31-17-11-27(12-18-31)15-21-33-23-29(30(25-39)26-40)24-34(43-33)22-16-28-13-19-32(20-14-28)42-37-9-5-3-7-35(37)36-8-4-6-10-38(36)42/h3-24H,1-2H3/b21-15+,22-16+.

What are the key properties of 2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?

2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 556.67 g/mol, XLogP of 8.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 87508126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).