(2E)-5-[4-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dimethylcyclopenta-1,3-dien-1-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile

C31H31N3 — CID 59648774

About (2E)-5-[4-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dimethylcyclopenta-1,3-dien-1-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile

(2E)-5-[4-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dimethylcyclopenta-1,3-dien-1-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile (PubChem CID 59648774) has the molecular formula C31H31N3 and a molecular weight of 445.61 g/mol. Its IUPAC name is (2E)-5-[4-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dimethylcyclopenta-1,3-dien-1-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile.

Molecular Properties

• Compound Name: (2E)-5-[4-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dimethylcyclopenta-1,3-dien-1-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile
• PubChem CID: 59648774
• Molecular Formula: C31H31N3
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.25
• IUPAC Name: (2E)-5-[4-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dimethylcyclopenta-1,3-dien-1-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile
• SMILES: [C-]#[N+]/C(C#N)=C(\C=CC1=C(C)C(C)=C(C=Cc2ccc(N(CC)CC)cc2)C1)c1ccccc1
• InChI: InChI=1S/C31H31N3/c1-6-34(7-2)29-18-14-25(15-19-29)13-16-27-21-28(24(4)23(27)3)17-20-30(31(22-32)33-5)26-11-9-8-10-12-26/h8-20H,6-7,21H2,1-4H3/b16-13?,20-17?,31-30+
• InChIKey: ABWRYCVFWVLSIV-OHBNWYGPSA-N
• XLogP: 7.99
• TPSA: 31.39 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-5-[4-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dimethylcyclopenta-1,3-dien-1-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile?

The IUPAC name of (2E)-5-[4-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dimethylcyclopenta-1,3-dien-1-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile (CID 59648774) is (2E)-5-[4-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dimethylcyclopenta-1,3-dien-1-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile.

What is the SMILES notation for (2E)-5-[4-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dimethylcyclopenta-1,3-dien-1-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile?

The canonical SMILES for (2E)-5-[4-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dimethylcyclopenta-1,3-dien-1-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile is [C-]#[N+]/C(C#N)=C(\C=CC1=C(C)C(C)=C(C=Cc2ccc(N(CC)CC)cc2)C1)c1ccccc1.

What is the InChIKey of (2E)-5-[4-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dimethylcyclopenta-1,3-dien-1-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile?

The InChIKey is ABWRYCVFWVLSIV-OHBNWYGPSA-N. The full InChI is InChI=1S/C31H31N3/c1-6-34(7-2)29-18-14-25(15-19-29)13-16-27-21-28(24(4)23(27)3)17-20-30(31(22-32)33-5)26-11-9-8-10-12-26/h8-20H,6-7,21H2,1-4H3/b16-13?,20-17?,31-30+.

What are the key properties of (2E)-5-[4-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dimethylcyclopenta-1,3-dien-1-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile?

(2E)-5-[4-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dimethylcyclopenta-1,3-dien-1-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile has a molecular weight of 445.61 g/mol, XLogP of 7.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-[4-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dimethylcyclopenta-1,3-dien-1-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile is sourced from PubChem (CID 59648774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).