2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-bis(4-hexylphenyl)-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C63H55F3N6OS2 — CID 171455005

About 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-bis(4-hexylphenyl)-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-bis(4-hexylphenyl)-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 171455005) has the molecular formula C63H55F3N6OS2 and a molecular weight of 1033.30 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-bis(4-hexylphenyl)-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-bis(4-hexylphenyl)-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• PubChem CID: 171455005
• Molecular Formula: C63H55F3N6OS2
• Molecular Weight: 1033.30 g/mol
• Exact Mass: 1032.38
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-bis(4-hexylphenyl)-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• SMILES: CCCCCCc1ccc(-n2c3cc4c5sc(-c6ccc(N(C)C)cc6)cc5n(-c5ccc(CCCCCC)cc5)c4cc3c3sc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(c4ccccc4)C(F)(F)F)cc32)cc1
• InChI: InChI=1S/C63H55F3N6OS2/c1-5-7-9-12-16-41-20-26-47(27-21-41)71-54-36-51-55(72(48-28-22-42(23-29-48)17-13-10-8-6-2)57-37-58(75-61(51)57)43-24-30-46(31-25-43)70(3)4)35-50(54)60-56(71)34-49(74-60)32-33-53-52(40-69)59(44(38-67)39-68)73-62(53,63(64,65)66)45-18-14-11-15-19-45/h11,14-15,18-37H,5-10,12-13,16-17H2,1-4H3/b33-32+
• InChIKey: GGWRLINKGWHUAW-ULIFNZDWSA-N
• XLogP: 17.61
• TPSA: 93.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.30
LogP ≤ 5	17.61
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-bis(4-hexylphenyl)-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-bis(4-hexylphenyl)-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 171455005) is 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-bis(4-hexylphenyl)-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-bis(4-hexylphenyl)-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-bis(4-hexylphenyl)-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCCCc1ccc(-n2c3cc4c5sc(-c6ccc(N(C)C)cc6)cc5n(-c5ccc(CCCCCC)cc5)c4cc3c3sc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(c4ccccc4)C(F)(F)F)cc32)cc1.

What is the InChIKey of 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-bis(4-hexylphenyl)-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The InChIKey is GGWRLINKGWHUAW-ULIFNZDWSA-N. The full InChI is InChI=1S/C63H55F3N6OS2/c1-5-7-9-12-16-41-20-26-47(27-21-41)71-54-36-51-55(72(48-28-22-42(23-29-48)17-13-10-8-6-2)57-37-58(75-61(51)57)43-24-30-46(31-25-43)70(3)4)35-50(54)60-56(71)34-49(74-60)32-33-53-52(40-69)59(44(38-67)39-68)73-62(53,63(64,65)66)45-18-14-11-15-19-45/h11,14-15,18-37H,5-10,12-13,16-17H2,1-4H3/b33-32+.

What are the key properties of 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-bis(4-hexylphenyl)-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-bis(4-hexylphenyl)-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 1033.30 g/mol, XLogP of 17.61, 17 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-bis(4-hexylphenyl)-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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 171455005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).