2-[3-cyano-4-[(E)-2-[11,11-dibutyl-15-[4-(dimethylamino)phenyl]-10-hexyl-3,7,14,18-tetrathia-10-azapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C47H51N5OS4 — CID 171455009

About 2-[3-cyano-4-[(E)-2-[11,11-dibutyl-15-[4-(dimethylamino)phenyl]-10-hexyl-3,7,14,18-tetrathia-10-azapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[11,11-dibutyl-15-[4-(dimethylamino)phenyl]-10-hexyl-3,7,14,18-tetrathia-10-azapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 171455009) has the molecular formula C47H51N5OS4 and a molecular weight of 830.23 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[11,11-dibutyl-15-[4-(dimethylamino)phenyl]-10-hexyl-3,7,14,18-tetrathia-10-azapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[(E)-2-[11,11-dibutyl-15-[4-(dimethylamino)phenyl]-10-hexyl-3,7,14,18-tetrathia-10-azapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• PubChem CID: 171455009
• Molecular Formula: C47H51N5OS4
• Molecular Weight: 830.23 g/mol
• Exact Mass: 829.30
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[11,11-dibutyl-15-[4-(dimethylamino)phenyl]-10-hexyl-3,7,14,18-tetrathia-10-azapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• SMILES: CCCCCCN1c2c(sc3cc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C)sc23)-c2sc3cc(-c4ccc(N(C)C)cc4)sc3c2C1(CCCC)CCCC
• InChI: InChI=1S/C47H51N5OS4/c1-8-11-14-15-24-52-40-43-37(25-33(54-43)20-21-35-34(29-50)41(31(27-48)28-49)53-46(35,4)5)57-45(40)44-39(47(52,22-12-9-2)23-13-10-3)42-38(56-44)26-36(55-42)30-16-18-32(19-17-30)51(6)7/h16-21,25-26H,8-15,22-24H2,1-7H3/b21-20+
• InChIKey: FGYNRKQMIBPEHU-QZQOTICOSA-N
• XLogP: 14.56
• TPSA: 87.08 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.23
LogP ≤ 5	14.56
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-[11,11-dibutyl-15-[4-(dimethylamino)phenyl]-10-hexyl-3,7,14,18-tetrathia-10-azapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[(E)-2-[11,11-dibutyl-15-[4-(dimethylamino)phenyl]-10-hexyl-3,7,14,18-tetrathia-10-azapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 171455009) is 2-[3-cyano-4-[(E)-2-[11,11-dibutyl-15-[4-(dimethylamino)phenyl]-10-hexyl-3,7,14,18-tetrathia-10-azapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[11,11-dibutyl-15-[4-(dimethylamino)phenyl]-10-hexyl-3,7,14,18-tetrathia-10-azapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[(E)-2-[11,11-dibutyl-15-[4-(dimethylamino)phenyl]-10-hexyl-3,7,14,18-tetrathia-10-azapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CCCCCCN1c2c(sc3cc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C)sc23)-c2sc3cc(-c4ccc(N(C)C)cc4)sc3c2C1(CCCC)CCCC.

What is the InChIKey of 2-[3-cyano-4-[(E)-2-[11,11-dibutyl-15-[4-(dimethylamino)phenyl]-10-hexyl-3,7,14,18-tetrathia-10-azapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The InChIKey is FGYNRKQMIBPEHU-QZQOTICOSA-N. The full InChI is InChI=1S/C47H51N5OS4/c1-8-11-14-15-24-52-40-43-37(25-33(54-43)20-21-35-34(29-50)41(31(27-48)28-49)53-46(35,4)5)57-45(40)44-39(47(52,22-12-9-2)23-13-10-3)42-38(56-44)26-36(55-42)30-16-18-32(19-17-30)51(6)7/h16-21,25-26H,8-15,22-24H2,1-7H3/b21-20+.

What are the key properties of 2-[3-cyano-4-[(E)-2-[11,11-dibutyl-15-[4-(dimethylamino)phenyl]-10-hexyl-3,7,14,18-tetrathia-10-azapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

2-[3-cyano-4-[(E)-2-[11,11-dibutyl-15-[4-(dimethylamino)phenyl]-10-hexyl-3,7,14,18-tetrathia-10-azapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 830.23 g/mol, XLogP of 14.56, 15 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-[11,11-dibutyl-15-[4-(dimethylamino)phenyl]-10-hexyl-3,7,14,18-tetrathia-10-azapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 171455009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).