2-[3-cyano-4-[(E)-2-[15-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-11,11-dihexyl-10-oxa-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

C48H50N4O3S4 — CID 176800575

About 2-[3-cyano-4-[(E)-2-[15-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-11,11-dihexyl-10-oxa-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-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-11,11-dihexyl-10-oxa-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 176800575) has the molecular formula C48H50N4O3S4 and a molecular weight of 859.22 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[15-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-11,11-dihexyl-10-oxa-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-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-11,11-dihexyl-10-oxa-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: 176800575
• Molecular Formula: C48H50N4O3S4
• Molecular Weight: 859.22 g/mol
• Exact Mass: 858.28
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[15-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-11,11-dihexyl-10-oxa-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: CCCCCCC1(CCCCCC)Oc2c(sc3cc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C)sc23)-c2sc3cc(/C=C/c4ccc(N(C)C)cc4OC)sc3c21
• InChI: InChI=1S/C48H50N4O3S4/c1-8-10-12-14-22-48(23-15-13-11-9-2)40-43-38(25-33(56-43)19-17-30-16-18-32(52(5)6)24-37(30)53-7)58-45(40)46-42(55-48)44-39(59-46)26-34(57-44)20-21-36-35(29-51)41(31(27-49)28-50)54-47(36,3)4/h16-21,24-26H,8-15,22-23H2,1-7H3/b19-17+,21-20+
• InChIKey: XRKOEGQQCIJHKP-SWEJTURSSA-N
• XLogP: 14.62
• TPSA: 102.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.22
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-11,11-dihexyl-10-oxa-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-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-11,11-dihexyl-10-oxa-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 176800575) is 2-[3-cyano-4-[(E)-2-[15-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-11,11-dihexyl-10-oxa-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-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-11,11-dihexyl-10-oxa-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-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-11,11-dihexyl-10-oxa-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 CCCCCCC1(CCCCCC)Oc2c(sc3cc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C)sc23)-c2sc3cc(/C=C/c4ccc(N(C)C)cc4OC)sc3c21.

What is the InChIKey of 2-[3-cyano-4-[(E)-2-[15-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-11,11-dihexyl-10-oxa-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 XRKOEGQQCIJHKP-SWEJTURSSA-N. The full InChI is InChI=1S/C48H50N4O3S4/c1-8-10-12-14-22-48(23-15-13-11-9-2)40-43-38(25-33(56-43)19-17-30-16-18-32(52(5)6)24-37(30)53-7)58-45(40)46-42(55-48)44-39(59-46)26-34(57-44)20-21-36-35(29-51)41(31(27-49)28-50)54-47(36,3)4/h16-21,24-26H,8-15,22-23H2,1-7H3/b19-17+,21-20+.

What are the key properties of 2-[3-cyano-4-[(E)-2-[15-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-11,11-dihexyl-10-oxa-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-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-11,11-dihexyl-10-oxa-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 859.22 g/mol, XLogP of 14.62, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[(E)-2-[15-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-11,11-dihexyl-10-oxa-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 176800575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).