2-[3-cyano-4-[15-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C58H56N6OS2 — CID 171454971

About 2-[3-cyano-4-[15-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[15-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 171454971) has the molecular formula C58H56N6OS2 and a molecular weight of 917.26 g/mol. Its IUPAC name is 2-[3-cyano-4-[15-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[15-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• PubChem CID: 171454971
• Molecular Formula: C58H56N6OS2
• Molecular Weight: 917.26 g/mol
• Exact Mass: 916.40
• IUPAC Name: 2-[3-cyano-4-[15-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• SMILES: CCCCCCc1ccc(-n2c3cc4c5sc(C6=C(C#N)C(=C(C#N)C#N)OC6(C)C)cc5n(-c5ccc(CCCCCC)cc5)c4cc3c3sc(/C=C/c4ccc(N(C)C)cc4)cc32)cc1
• InChI: InChI=1S/C58H56N6OS2/c1-7-9-11-13-15-38-19-26-43(27-20-38)63-49-33-47-50(32-46(49)56-51(63)31-45(66-56)30-23-40-17-24-42(25-18-40)62(5)6)64(44-28-21-39(22-29-44)16-14-12-10-8-2)52-34-53(67-57(47)52)54-48(37-61)55(41(35-59)36-60)65-58(54,3)4/h17-34H,7-16H2,1-6H3/b30-23+
• InChIKey: XWPMTGBTYRBKFV-JJKYIXSRSA-N
• XLogP: 15.87
• TPSA: 93.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.26
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[15-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[15-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 171454971) is 2-[3-cyano-4-[15-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4-[15-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[15-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CCCCCCc1ccc(-n2c3cc4c5sc(C6=C(C#N)C(=C(C#N)C#N)OC6(C)C)cc5n(-c5ccc(CCCCCC)cc5)c4cc3c3sc(/C=C/c4ccc(N(C)C)cc4)cc32)cc1.

What is the InChIKey of 2-[3-cyano-4-[15-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The InChIKey is XWPMTGBTYRBKFV-JJKYIXSRSA-N. The full InChI is InChI=1S/C58H56N6OS2/c1-7-9-11-13-15-38-19-26-43(27-20-38)63-49-33-47-50(32-46(49)56-51(63)31-45(66-56)30-23-40-17-24-42(25-18-40)62(5)6)64(44-28-21-39(22-29-44)16-14-12-10-8-2)52-34-53(67-57(47)52)54-48(37-61)55(41(35-59)36-60)65-58(54,3)4/h17-34H,7-16H2,1-6H3/b30-23+.

What are the key properties of 2-[3-cyano-4-[15-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

2-[3-cyano-4-[15-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 917.26 g/mol, XLogP of 15.87, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[15-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 171454971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).