2-[[5-[(E)-2-[4-[11-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenyl]-3-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)-9-methylindolo[3,2-b]carbazol-5-yl]phenyl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile

C81H73N7S2 — CID 88551452

About 2-[[5-[(E)-2-[4-[11-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenyl]-3-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)-9-methylindolo[3,2-b]carbazol-5-yl]phenyl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[(E)-2-[4-[11-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenyl]-3-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)-9-methylindolo[3,2-b]carbazol-5-yl]phenyl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 88551452) has the molecular formula C81H73N7S2 and a molecular weight of 1208.66 g/mol. Its IUPAC name is 2-[[5-[(E)-2-[4-[11-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenyl]-3-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)-9-methylindolo[3,2-b]carbazol-5-yl]phenyl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[5-[(E)-2-[4-[11-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenyl]-3-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)-9-methylindolo[3,2-b]carbazol-5-yl]phenyl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile
• PubChem CID: 88551452
• Molecular Formula: C81H73N7S2
• Molecular Weight: 1208.66 g/mol
• Exact Mass: 1207.54
• IUPAC Name: 2-[[5-[(E)-2-[4-[11-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenyl]-3-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)-9-methylindolo[3,2-b]carbazol-5-yl]phenyl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile
• SMILES: [C-]#[N+]/C(C#N)=C\c1ccc(/C=C/c2ccc(-n3c4cc(C)ccc4c4cc5c(cc43)c3ccc(-c4ccc6c7ccc(C)cc7n(C(CCCCCCCC)CCCCCCCC)c6c4)cc3n5-c3ccc(/C=C/c4ccc(C=C(C#N)C#N)s4)cc3)cc2)s1
• InChI: InChI=1S/C81H73N7S2/c1-6-8-10-12-14-16-18-63(19-17-15-13-11-9-7-2)86-76-44-55(3)20-40-70(76)71-42-28-60(47-78(71)86)61-29-43-73-75-51-80-74(50-81(75)88(79(73)48-61)65-32-24-58(25-33-65)26-34-66-36-38-68(89-66)46-59(52-82)53-83)72-41-21-56(4)45-77(72)87(80)64-30-22-57(23-31-64)27-35-67-37-39-69(90-67)49-62(54-84)85-5/h20-51,63H,6-19H2,1-4H3/b34-26+,35-27+,62-49-
• InChIKey: WTKWDALJJCRIPM-SEERISCMSA-N
• XLogP: 23.99
• TPSA: 90.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1208.66
LogP ≤ 5	23.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-2-[4-[11-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenyl]-3-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)-9-methylindolo[3,2-b]carbazol-5-yl]phenyl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile?

The IUPAC name of 2-[[5-[(E)-2-[4-[11-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenyl]-3-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)-9-methylindolo[3,2-b]carbazol-5-yl]phenyl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile (CID 88551452) is 2-[[5-[(E)-2-[4-[11-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenyl]-3-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)-9-methylindolo[3,2-b]carbazol-5-yl]phenyl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile.

What is the SMILES notation for 2-[[5-[(E)-2-[4-[11-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenyl]-3-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)-9-methylindolo[3,2-b]carbazol-5-yl]phenyl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile?

The canonical SMILES for 2-[[5-[(E)-2-[4-[11-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenyl]-3-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)-9-methylindolo[3,2-b]carbazol-5-yl]phenyl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile is [C-]#[N+]/C(C#N)=C\c1ccc(/C=C/c2ccc(-n3c4cc(C)ccc4c4cc5c(cc43)c3ccc(-c4ccc6c7ccc(C)cc7n(C(CCCCCCCC)CCCCCCCC)c6c4)cc3n5-c3ccc(/C=C/c4ccc(C=C(C#N)C#N)s4)cc3)cc2)s1.

What is the InChIKey of 2-[[5-[(E)-2-[4-[11-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenyl]-3-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)-9-methylindolo[3,2-b]carbazol-5-yl]phenyl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile?

The InChIKey is WTKWDALJJCRIPM-SEERISCMSA-N. The full InChI is InChI=1S/C81H73N7S2/c1-6-8-10-12-14-16-18-63(19-17-15-13-11-9-7-2)86-76-44-55(3)20-40-70(76)71-42-28-60(47-78(71)86)61-29-43-73-75-51-80-74(50-81(75)88(79(73)48-61)65-32-24-58(25-33-65)26-34-66-36-38-68(89-66)46-59(52-82)53-83)72-41-21-56(4)45-77(72)87(80)64-30-22-57(23-31-64)27-35-67-37-39-69(90-67)49-62(54-84)85-5/h20-51,63H,6-19H2,1-4H3/b34-26+,35-27+,62-49-.

What are the key properties of 2-[[5-[(E)-2-[4-[11-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenyl]-3-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)-9-methylindolo[3,2-b]carbazol-5-yl]phenyl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile?

2-[[5-[(E)-2-[4-[11-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenyl]-3-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)-9-methylindolo[3,2-b]carbazol-5-yl]phenyl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 1208.66 g/mol, XLogP of 23.99, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(E)-2-[4-[11-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenyl]-3-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)-9-methylindolo[3,2-b]carbazol-5-yl]phenyl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 88551452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).