2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C40H37N5OS2 — CID 171455042

About 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 171455042) has the molecular formula C40H37N5OS2 and a molecular weight of 667.90 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• PubChem CID: 171455042
• Molecular Formula: C40H37N5OS2
• Molecular Weight: 667.90 g/mol
• Exact Mass: 667.24
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• SMILES: CCCCCCc1ccc(-n2c3cc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C)sc3c3sc(-c4ccc(N(C)C)cc4)cc32)cc1
• InChI: InChI=1S/C40H37N5OS2/c1-6-7-8-9-10-26-11-15-30(16-12-26)45-34-21-31(19-20-33-32(25-43)37(28(23-41)24-42)46-40(33,2)3)47-38(34)39-35(45)22-36(48-39)27-13-17-29(18-14-27)44(4)5/h11-22H,6-10H2,1-5H3/b20-19+
• InChIKey: VPSAKFUKYZDRLX-FMQUCBEESA-N
• XLogP: 10.71
• TPSA: 88.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.90
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 171455042) is 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CCCCCCc1ccc(-n2c3cc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C)sc3c3sc(-c4ccc(N(C)C)cc4)cc32)cc1.

What is the InChIKey of 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The InChIKey is VPSAKFUKYZDRLX-FMQUCBEESA-N. The full InChI is InChI=1S/C40H37N5OS2/c1-6-7-8-9-10-26-11-15-30(16-12-26)45-34-21-31(19-20-33-32(25-43)37(28(23-41)24-42)46-40(33,2)3)47-38(34)39-35(45)22-36(48-39)27-13-17-29(18-14-27)44(4)5/h11-22H,6-10H2,1-5H3/b20-19+.

What are the key properties of 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 667.90 g/mol, XLogP of 10.71, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 171455042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).