2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(3-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C44H37N5OS4 — CID 176630273

About 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(3-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(3-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 176630273) has the molecular formula C44H37N5OS4 and a molecular weight of 780.08 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(3-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(3-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• PubChem CID: 176630273
• Molecular Formula: C44H37N5OS4
• Molecular Weight: 780.08 g/mol
• Exact Mass: 779.19
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(3-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• SMILES: CCCCCCc1cccc(-n2c3c4sc(/C=C/C5=C(C#N)C(=C(C#N)C#N)OC5(C)C)cc4sc3c3sc4cc(-c5ccc(N(C)C)cc5)sc4c32)c1
• InChI: InChI=1S/C44H37N5OS4/c1-6-7-8-9-11-26-12-10-13-30(20-26)49-37-40-35(21-31(51-40)18-19-33-32(25-47)39(28(23-45)24-46)50-44(33,2)3)53-42(37)43-38(49)41-36(54-43)22-34(52-41)27-14-16-29(17-15-27)48(4)5/h10,12-22H,6-9,11H2,1-5H3/b19-18+
• InChIKey: BWVVLFIESANBHM-VHEBQXMUSA-N
• XLogP: 13.14
• TPSA: 88.77 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.08
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[14-[4-(dimethylamino)phenyl]-10-(3-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(3-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 176630273) is 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(3-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(3-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(3-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CCCCCCc1cccc(-n2c3c4sc(/C=C/C5=C(C#N)C(=C(C#N)C#N)OC5(C)C)cc4sc3c3sc4cc(-c5ccc(N(C)C)cc5)sc4c32)c1.

What is the InChIKey of 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(3-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The InChIKey is BWVVLFIESANBHM-VHEBQXMUSA-N. The full InChI is InChI=1S/C44H37N5OS4/c1-6-7-8-9-11-26-12-10-13-30(20-26)49-37-40-35(21-31(51-40)18-19-33-32(25-47)39(28(23-45)24-46)50-44(33,2)3)53-42(37)43-38(49)41-36(54-43)22-34(52-41)27-14-16-29(17-15-27)48(4)5/h10,12-22H,6-9,11H2,1-5H3/b19-18+.

What are the key properties of 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(3-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(3-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 780.08 g/mol, XLogP of 13.14, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(3-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 176630273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).