3-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(diethylamino)-2-oxochromene-4-carbonitrile

C34H29N5O3 — CID 23385437

About 3-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(diethylamino)-2-oxochromene-4-carbonitrile

3-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(diethylamino)-2-oxochromene-4-carbonitrile (PubChem CID 23385437) has the molecular formula C34H29N5O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is 3-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(diethylamino)-2-oxochromene-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(diethylamino)-2-oxochromene-4-carbonitrile
• PubChem CID: 23385437
• Molecular Formula: C34H29N5O3
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.23
• IUPAC Name: 3-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(diethylamino)-2-oxochromene-4-carbonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(C)C)cc2)OC(/C=C/c2c(C#N)c3ccc(N(CC)CC)cc3oc2=O)=C1
• InChI: InChI=1S/C34H29N5O3/c1-6-39(7-2)26-13-16-29-31(21-35)30(34(40)42-33(29)20-26)17-15-28-19-24(32(22-36)37-3)18-27(41-28)14-10-23-8-11-25(12-9-23)38(4)5/h8-20H,6-7H2,1-2,4-5H3/b14-10+,17-15+,32-24+
• InChIKey: ZQLIOEXRJJKCFP-OVWBBPQBSA-N
• XLogP: 6.80
• TPSA: 97.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	6.80
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': 'Carbo_cation/anion', '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 3-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(diethylamino)-2-oxochromene-4-carbonitrile?

The IUPAC name of 3-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(diethylamino)-2-oxochromene-4-carbonitrile (CID 23385437) is 3-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(diethylamino)-2-oxochromene-4-carbonitrile.

What is the SMILES notation for 3-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(diethylamino)-2-oxochromene-4-carbonitrile?

The canonical SMILES for 3-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(diethylamino)-2-oxochromene-4-carbonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(C)C)cc2)OC(/C=C/c2c(C#N)c3ccc(N(CC)CC)cc3oc2=O)=C1.

What is the InChIKey of 3-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(diethylamino)-2-oxochromene-4-carbonitrile?

The InChIKey is ZQLIOEXRJJKCFP-OVWBBPQBSA-N. The full InChI is InChI=1S/C34H29N5O3/c1-6-39(7-2)26-13-16-29-31(21-35)30(34(40)42-33(29)20-26)17-15-28-19-24(32(22-36)37-3)18-27(41-28)14-10-23-8-11-25(12-9-23)38(4)5/h8-20H,6-7H2,1-2,4-5H3/b14-10+,17-15+,32-24+.

What are the key properties of 3-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(diethylamino)-2-oxochromene-4-carbonitrile?

3-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(diethylamino)-2-oxochromene-4-carbonitrile has a molecular weight of 555.64 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(diethylamino)-2-oxochromene-4-carbonitrile is sourced from PubChem (CID 23385437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).