2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-dihexyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C46H48N6OS2 — CID 171455003

About 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-dihexyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-dihexyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 171455003) has the molecular formula C46H48N6OS2 and a molecular weight of 765.07 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-dihexyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-dihexyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• PubChem CID: 171455003
• Molecular Formula: C46H48N6OS2
• Molecular Weight: 765.07 g/mol
• Exact Mass: 764.33
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-dihexyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• SMILES: CCCCCCn1c2cc3c4sc(-c5ccc(N(C)C)cc5)cc4n(CCCCCC)c3cc2c2sc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)cc21
• InChI: InChI=1S/C46H48N6OS2/c1-7-9-11-13-21-51-38-25-35-39(52(22-14-12-10-8-2)41-26-42(55-45(35)41)30-15-17-32(18-16-30)50(5)6)24-34(38)44-40(51)23-33(54-44)19-20-37-36(29-49)43(31(27-47)28-48)53-46(37,3)4/h15-20,23-26H,7-14,21-22H2,1-6H3/b20-19+
• InChIKey: ZYVUDZIQMAFSPV-FMQUCBEESA-N
• XLogP: 12.86
• TPSA: 93.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.07
LogP ≤ 5	12.86
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]-9,18-dihexyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-dihexyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 171455003) is 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-dihexyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-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]-9,18-dihexyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-dihexyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CCCCCCn1c2cc3c4sc(-c5ccc(N(C)C)cc5)cc4n(CCCCCC)c3cc2c2sc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)cc21.

What is the InChIKey of 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-dihexyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The InChIKey is ZYVUDZIQMAFSPV-FMQUCBEESA-N. The full InChI is InChI=1S/C46H48N6OS2/c1-7-9-11-13-21-51-38-25-35-39(52(22-14-12-10-8-2)41-26-42(55-45(35)41)30-15-17-32(18-16-30)50(5)6)24-34(38)44-40(51)23-33(54-44)19-20-37-36(29-49)43(31(27-47)28-48)53-46(37,3)4/h15-20,23-26H,7-14,21-22H2,1-6H3/b20-19+.

What are the key properties of 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-dihexyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-dihexyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 765.07 g/mol, XLogP of 12.86, 14 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]-9,18-dihexyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 171455003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).