2-[1,6-bis[4-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile

C38H12F6N6O2 — CID 155003090

About 2-[1,6-bis[4-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile

2-[1,6-bis[4-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile (PubChem CID 155003090) has the molecular formula C38H12F6N6O2 and a molecular weight of 698.54 g/mol. Its IUPAC name is 2-[1,6-bis[4-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[1,6-bis[4-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile
• PubChem CID: 155003090
• Molecular Formula: C38H12F6N6O2
• Molecular Weight: 698.54 g/mol
• Exact Mass: 698.09
• IUPAC Name: 2-[1,6-bis[4-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile
• SMILES: N#CC(C#N)=C1C2=C(C(=C(C#N)C#N)c3c2cccc3-c2ccc(C#N)c(OC(F)(F)F)c2)c2cccc(-c3ccc(C#N)c(OC(F)(F)F)c3)c21
• InChI: InChI=1S/C38H12F6N6O2/c39-37(40,41)51-29-11-19(7-9-21(29)13-45)25-3-1-5-27-33(25)31(23(15-47)16-48)36-28-6-2-4-26(34(28)32(35(27)36)24(17-49)18-50)20-8-10-22(14-46)30(12-20)52-38(42,43)44/h1-12H
• InChIKey: LMKLPGRENOLDPT-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 161.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.54
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1,6-bis[4-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile?

The IUPAC name of 2-[1,6-bis[4-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile (CID 155003090) is 2-[1,6-bis[4-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile.

What is the SMILES notation for 2-[1,6-bis[4-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile?

The canonical SMILES for 2-[1,6-bis[4-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile is N#CC(C#N)=C1C2=C(C(=C(C#N)C#N)c3c2cccc3-c2ccc(C#N)c(OC(F)(F)F)c2)c2cccc(-c3ccc(C#N)c(OC(F)(F)F)c3)c21.

What is the InChIKey of 2-[1,6-bis[4-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile?

The InChIKey is LMKLPGRENOLDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H12F6N6O2/c39-37(40,41)51-29-11-19(7-9-21(29)13-45)25-3-1-5-27-33(25)31(23(15-47)16-48)36-28-6-2-4-26(34(28)32(35(27)36)24(17-49)18-50)20-8-10-22(14-46)30(12-20)52-38(42,43)44/h1-12H.

What are the key properties of 2-[1,6-bis[4-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile?

2-[1,6-bis[4-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile has a molecular weight of 698.54 g/mol, XLogP of 9.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,6-bis[4-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile is sourced from PubChem (CID 155003090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).