2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-10,10-dihexyl-11,11-di(pentadecyl)-3,7,14,18-tetrathiapentacyclo[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

C76H108N4OS4 — CID 171455002

About 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-10,10-dihexyl-11,11-di(pentadecyl)-3,7,14,18-tetrathiapentacyclo[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-[15-[4-(dimethylamino)phenyl]-10,10-dihexyl-11,11-di(pentadecyl)-3,7,14,18-tetrathiapentacyclo[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 171455002) has the molecular formula C76H108N4OS4 and a molecular weight of 1221.99 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-10,10-dihexyl-11,11-di(pentadecyl)-3,7,14,18-tetrathiapentacyclo[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-[15-[4-(dimethylamino)phenyl]-10,10-dihexyl-11,11-di(pentadecyl)-3,7,14,18-tetrathiapentacyclo[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: 171455002
• Molecular Formula: C76H108N4OS4
• Molecular Weight: 1221.99 g/mol
• Exact Mass: 1220.74
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-10,10-dihexyl-11,11-di(pentadecyl)-3,7,14,18-tetrathiapentacyclo[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: CCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)c2c(sc3cc(-c4ccc(N(C)C)cc4)sc23)-c2sc3cc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C)sc3c2C1(CCCCCC)CCCCCC
• InChI: InChI=1S/C76H108N4OS4/c1-9-13-17-21-23-25-27-29-31-33-35-37-41-51-76(52-42-38-36-34-32-30-28-26-24-22-18-14-10-2)68-71-66(54-64(83-71)58-43-45-60(46-44-58)80(7)8)85-73(68)72-67(75(76,49-39-19-15-11-3)50-40-20-16-12-4)70-65(84-72)53-61(82-70)47-48-63-62(57-79)69(59(55-77)56-78)81-74(63,5)6/h43-48,53-54H,9-42,49-52H2,1-8H3/b48-47+
• InChIKey: WABOVAZVJHDAPY-QJGAVIKSSA-N
• XLogP: 25.98
• TPSA: 83.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1221.99
LogP ≤ 5	25.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[15-[4-(dimethylamino)phenyl]-10,10-dihexyl-11,11-di(pentadecyl)-3,7,14,18-tetrathiapentacyclo[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-[15-[4-(dimethylamino)phenyl]-10,10-dihexyl-11,11-di(pentadecyl)-3,7,14,18-tetrathiapentacyclo[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 171455002) is 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-10,10-dihexyl-11,11-di(pentadecyl)-3,7,14,18-tetrathiapentacyclo[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-[15-[4-(dimethylamino)phenyl]-10,10-dihexyl-11,11-di(pentadecyl)-3,7,14,18-tetrathiapentacyclo[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-[15-[4-(dimethylamino)phenyl]-10,10-dihexyl-11,11-di(pentadecyl)-3,7,14,18-tetrathiapentacyclo[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 CCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)c2c(sc3cc(-c4ccc(N(C)C)cc4)sc23)-c2sc3cc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C)sc3c2C1(CCCCCC)CCCCCC.

What is the InChIKey of 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-10,10-dihexyl-11,11-di(pentadecyl)-3,7,14,18-tetrathiapentacyclo[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 WABOVAZVJHDAPY-QJGAVIKSSA-N. The full InChI is InChI=1S/C76H108N4OS4/c1-9-13-17-21-23-25-27-29-31-33-35-37-41-51-76(52-42-38-36-34-32-30-28-26-24-22-18-14-10-2)68-71-66(54-64(83-71)58-43-45-60(46-44-58)80(7)8)85-73(68)72-67(75(76,49-39-19-15-11-3)50-40-20-16-12-4)70-65(84-72)53-61(82-70)47-48-63-62(57-79)69(59(55-77)56-78)81-74(63,5)6/h43-48,53-54H,9-42,49-52H2,1-8H3/b48-47+.

What are the key properties of 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-10,10-dihexyl-11,11-di(pentadecyl)-3,7,14,18-tetrathiapentacyclo[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-[15-[4-(dimethylamino)phenyl]-10,10-dihexyl-11,11-di(pentadecyl)-3,7,14,18-tetrathiapentacyclo[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 1221.99 g/mol, XLogP of 25.98, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-10,10-dihexyl-11,11-di(pentadecyl)-3,7,14,18-tetrathiapentacyclo[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 171455002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).