2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(4-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C49H36F3N5OS4 — CID 171455117

About 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(4-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(4-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 171455117) has the molecular formula C49H36F3N5OS4 and a molecular weight of 896.12 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(4-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(4-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• PubChem CID: 171455117
• Molecular Formula: C49H36F3N5OS4
• Molecular Weight: 896.12 g/mol
• Exact Mass: 895.18
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(4-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• SMILES: CCCCCCc1ccc(-n2c3c4sc(/C=C/C5=C(C#N)C(=C(C#N)C#N)OC5(c5ccccc5)C(F)(F)F)cc4sc3c3sc4cc(-c5ccc(N(C)C)cc5)sc4c32)cc1
• InChI: InChI=1S/C49H36F3N5OS4/c1-4-5-6-8-11-29-14-18-34(19-15-29)57-41-44-39(61-46(41)47-42(57)45-40(62-47)25-38(60-45)30-16-20-33(21-17-30)56(2)3)24-35(59-44)22-23-37-36(28-55)43(31(26-53)27-54)58-48(37,49(50,51)52)32-12-9-7-10-13-32/h7,9-10,12-25H,4-6,8,11H2,1-3H3/b23-22+
• InChIKey: YYTLSSKOKLABNY-GHVJWSGMSA-N
• XLogP: 14.81
• TPSA: 88.77 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.12
LogP ≤ 5	14.81
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-(4-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(4-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 171455117) is 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(4-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(4-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(4-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCCCc1ccc(-n2c3c4sc(/C=C/C5=C(C#N)C(=C(C#N)C#N)OC5(c5ccccc5)C(F)(F)F)cc4sc3c3sc4cc(-c5ccc(N(C)C)cc5)sc4c32)cc1.

What is the InChIKey of 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(4-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The InChIKey is YYTLSSKOKLABNY-GHVJWSGMSA-N. The full InChI is InChI=1S/C49H36F3N5OS4/c1-4-5-6-8-11-29-14-18-34(19-15-29)57-41-44-39(61-46(41)47-42(57)45-40(62-47)25-38(60-45)30-16-20-33(21-17-30)56(2)3)24-35(59-44)22-23-37-36(28-55)43(31(26-53)27-54)58-48(37,49(50,51)52)32-12-9-7-10-13-32/h7,9-10,12-25H,4-6,8,11H2,1-3H3/b23-22+.

What are the key properties of 2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(4-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(4-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 896.12 g/mol, XLogP of 14.81, 11 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-(4-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 171455117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).