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

C40H32N4O — CID 59700489

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

(2E)-2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 59700489) has the molecular formula C40H32N4O and a molecular weight of 584.72 g/mol. Its IUPAC name is (2E)-2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 59700489
• Molecular Formula: C40H32N4O
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.26
• IUPAC Name: (2E)-2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(CC)CC)cc2)OC(/C=C/c2ccc(-n3c4ccccc4c4ccccc43)cc2)=C1
• InChI: InChI=1S/C40H32N4O/c1-4-43(5-2)32-20-14-29(15-21-32)18-24-34-26-31(38(28-41)42-3)27-35(45-34)25-19-30-16-22-33(23-17-30)44-39-12-8-6-10-36(39)37-11-7-9-13-40(37)44/h6-27H,4-5H2,1-2H3/b24-18+,25-19+,38-31+
• InChIKey: QQDFTTFWVBNGQY-NXYFDMSHSA-N
• XLogP: 9.85
• TPSA: 45.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2E)-2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (CID 59700489) is (2E)-2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.

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

The canonical SMILES for (2E)-2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(CC)CC)cc2)OC(/C=C/c2ccc(-n3c4ccccc4c4ccccc43)cc2)=C1.

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

The InChIKey is QQDFTTFWVBNGQY-NXYFDMSHSA-N. The full InChI is InChI=1S/C40H32N4O/c1-4-43(5-2)32-20-14-29(15-21-32)18-24-34-26-31(38(28-41)42-3)27-35(45-34)25-19-30-16-22-33(23-17-30)44-39-12-8-6-10-36(39)37-11-7-9-13-40(37)44/h6-27H,4-5H2,1-2H3/b24-18+,25-19+,38-31+.

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

(2E)-2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 584.72 g/mol, XLogP of 9.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 59700489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).