2-[2,8-bis[3,5-bis(trifluoromethyl)benzoyl]-10-(dicyanomethylidene)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile

C44H14F12N4O2 — CID 139501730

About 2-[2,8-bis[3,5-bis(trifluoromethyl)benzoyl]-10-(dicyanomethylidene)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile

2-[2,8-bis[3,5-bis(trifluoromethyl)benzoyl]-10-(dicyanomethylidene)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile (PubChem CID 139501730) has the molecular formula C44H14F12N4O2 and a molecular weight of 858.60 g/mol. Its IUPAC name is 2-[2,8-bis[3,5-bis(trifluoromethyl)benzoyl]-10-(dicyanomethylidene)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[2,8-bis[3,5-bis(trifluoromethyl)benzoyl]-10-(dicyanomethylidene)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
• PubChem CID: 139501730
• Molecular Formula: C44H14F12N4O2
• Molecular Weight: 858.60 g/mol
• Exact Mass: 858.09
• IUPAC Name: 2-[2,8-bis[3,5-bis(trifluoromethyl)benzoyl]-10-(dicyanomethylidene)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
• SMILES: N#CC(C#N)=C1c2cc(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-c2cc3c(cc21)C(=C(C#N)C#N)c1cc(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-3
• InChI: InChI=1S/C44H14F12N4O2/c45-41(46,47)25-5-21(6-26(11-25)42(48,49)50)39(61)19-1-3-29-31-13-32-30-4-2-20(40(62)22-7-27(43(51,52)53)12-28(8-22)44(54,55)56)10-34(30)38(24(17-59)18-60)36(32)14-35(31)37(33(29)9-19)23(15-57)16-58/h1-14H
• InChIKey: SFNYONYHMXBSGT-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 129.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.60
LogP ≤ 5	11.88
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,8-bis[3,5-bis(trifluoromethyl)benzoyl]-10-(dicyanomethylidene)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?

The IUPAC name of 2-[2,8-bis[3,5-bis(trifluoromethyl)benzoyl]-10-(dicyanomethylidene)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile (CID 139501730) is 2-[2,8-bis[3,5-bis(trifluoromethyl)benzoyl]-10-(dicyanomethylidene)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile.

What is the SMILES notation for 2-[2,8-bis[3,5-bis(trifluoromethyl)benzoyl]-10-(dicyanomethylidene)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?

The canonical SMILES for 2-[2,8-bis[3,5-bis(trifluoromethyl)benzoyl]-10-(dicyanomethylidene)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-c2cc3c(cc21)C(=C(C#N)C#N)c1cc(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-3.

What is the InChIKey of 2-[2,8-bis[3,5-bis(trifluoromethyl)benzoyl]-10-(dicyanomethylidene)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?

The InChIKey is SFNYONYHMXBSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H14F12N4O2/c45-41(46,47)25-5-21(6-26(11-25)42(48,49)50)39(61)19-1-3-29-31-13-32-30-4-2-20(40(62)22-7-27(43(51,52)53)12-28(8-22)44(54,55)56)10-34(30)38(24(17-59)18-60)36(32)14-35(31)37(33(29)9-19)23(15-57)16-58/h1-14H.

What are the key properties of 2-[2,8-bis[3,5-bis(trifluoromethyl)benzoyl]-10-(dicyanomethylidene)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?

2-[2,8-bis[3,5-bis(trifluoromethyl)benzoyl]-10-(dicyanomethylidene)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile has a molecular weight of 858.60 g/mol, XLogP of 11.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,8-bis[3,5-bis(trifluoromethyl)benzoyl]-10-(dicyanomethylidene)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile is sourced from PubChem (CID 139501730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).