2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile

C31H9F6N5O — CID 121371787

About 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile

2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile (PubChem CID 121371787) has the molecular formula C31H9F6N5O and a molecular weight of 581.44 g/mol. Its IUPAC name is 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile
• PubChem CID: 121371787
• Molecular Formula: C31H9F6N5O
• Molecular Weight: 581.44 g/mol
• Exact Mass: 581.07
• IUPAC Name: 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile
• SMILES: N#CC(C#N)=C1C(c2ccc3c(c2)C(=C(C#N)C#N)c2cc(C(F)(F)F)ccc2-3)=C(C#N)c2ccc(OC(F)(F)F)cc21
• InChI: InChI=1S/C31H9F6N5O/c32-30(33,34)18-2-5-21-20-4-1-15(7-23(20)27(24(21)8-18)16(10-38)11-39)28-26(14-42)22-6-3-19(43-31(35,36)37)9-25(22)29(28)17(12-40)13-41/h1-9H
• InChIKey: PDWXQTHLPWITAY-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 128.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.44
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile?

The IUPAC name of 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile (CID 121371787) is 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile.

What is the SMILES notation for 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile?

The canonical SMILES for 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile is N#CC(C#N)=C1C(c2ccc3c(c2)C(=C(C#N)C#N)c2cc(C(F)(F)F)ccc2-3)=C(C#N)c2ccc(OC(F)(F)F)cc21.

What is the InChIKey of 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile?

The InChIKey is PDWXQTHLPWITAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H9F6N5O/c32-30(33,34)18-2-5-21-20-4-1-15(7-23(20)27(24(21)8-18)16(10-38)11-39)28-26(14-42)22-6-3-19(43-31(35,36)37)9-25(22)29(28)17(12-40)13-41/h1-9H.

What are the key properties of 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile?

2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile has a molecular weight of 581.44 g/mol, XLogP of 7.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile is sourced from PubChem (CID 121371787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).