6-[9-(dicyanomethylidene)-6-(2,3-dicyanoquinoxalin-6-yl)-2,7-bis(trifluoromethoxy)fluoren-3-yl]quinoxaline-2,3-dicarbonitrile

C38H10F6N10O2 — CID 166814120

About 6-[9-(dicyanomethylidene)-6-(2,3-dicyanoquinoxalin-6-yl)-2,7-bis(trifluoromethoxy)fluoren-3-yl]quinoxaline-2,3-dicarbonitrile

6-[9-(dicyanomethylidene)-6-(2,3-dicyanoquinoxalin-6-yl)-2,7-bis(trifluoromethoxy)fluoren-3-yl]quinoxaline-2,3-dicarbonitrile (PubChem CID 166814120) has the molecular formula C38H10F6N10O2 and a molecular weight of 752.55 g/mol. Its IUPAC name is 6-[9-(dicyanomethylidene)-6-(2,3-dicyanoquinoxalin-6-yl)-2,7-bis(trifluoromethoxy)fluoren-3-yl]quinoxaline-2,3-dicarbonitrile.

Molecular Properties

• Compound Name: 6-[9-(dicyanomethylidene)-6-(2,3-dicyanoquinoxalin-6-yl)-2,7-bis(trifluoromethoxy)fluoren-3-yl]quinoxaline-2,3-dicarbonitrile
• PubChem CID: 166814120
• Molecular Formula: C38H10F6N10O2
• Molecular Weight: 752.55 g/mol
• Exact Mass: 752.09
• IUPAC Name: 6-[9-(dicyanomethylidene)-6-(2,3-dicyanoquinoxalin-6-yl)-2,7-bis(trifluoromethoxy)fluoren-3-yl]quinoxaline-2,3-dicarbonitrile
• SMILES: N#CC(C#N)=C1c2cc(OC(F)(F)F)c(-c3ccc4nc(C#N)c(C#N)nc4c3)cc2-c2cc(-c3ccc4nc(C#N)c(C#N)nc4c3)c(OC(F)(F)F)cc21
• InChI: InChI=1S/C38H10F6N10O2/c39-37(40,41)55-34-9-24-22(7-20(34)17-1-3-26-28(5-17)53-32(15-49)30(13-47)51-26)23-8-21(18-2-4-27-29(6-18)54-33(16-50)31(14-48)52-27)35(56-38(42,43)44)10-25(23)36(24)19(11-45)12-46/h1-10H
• InChIKey: XNYXXAAEVFMVOR-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 212.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.55
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 6-[9-(dicyanomethylidene)-6-(2,3-dicyanoquinoxalin-6-yl)-2,7-bis(trifluoromethoxy)fluoren-3-yl]quinoxaline-2,3-dicarbonitrile?

The IUPAC name of 6-[9-(dicyanomethylidene)-6-(2,3-dicyanoquinoxalin-6-yl)-2,7-bis(trifluoromethoxy)fluoren-3-yl]quinoxaline-2,3-dicarbonitrile (CID 166814120) is 6-[9-(dicyanomethylidene)-6-(2,3-dicyanoquinoxalin-6-yl)-2,7-bis(trifluoromethoxy)fluoren-3-yl]quinoxaline-2,3-dicarbonitrile.

What is the SMILES notation for 6-[9-(dicyanomethylidene)-6-(2,3-dicyanoquinoxalin-6-yl)-2,7-bis(trifluoromethoxy)fluoren-3-yl]quinoxaline-2,3-dicarbonitrile?

The canonical SMILES for 6-[9-(dicyanomethylidene)-6-(2,3-dicyanoquinoxalin-6-yl)-2,7-bis(trifluoromethoxy)fluoren-3-yl]quinoxaline-2,3-dicarbonitrile is N#CC(C#N)=C1c2cc(OC(F)(F)F)c(-c3ccc4nc(C#N)c(C#N)nc4c3)cc2-c2cc(-c3ccc4nc(C#N)c(C#N)nc4c3)c(OC(F)(F)F)cc21.

What is the InChIKey of 6-[9-(dicyanomethylidene)-6-(2,3-dicyanoquinoxalin-6-yl)-2,7-bis(trifluoromethoxy)fluoren-3-yl]quinoxaline-2,3-dicarbonitrile?

The InChIKey is XNYXXAAEVFMVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H10F6N10O2/c39-37(40,41)55-34-9-24-22(7-20(34)17-1-3-26-28(5-17)53-32(15-49)30(13-47)51-26)23-8-21(18-2-4-27-29(6-18)54-33(16-50)31(14-48)52-27)35(56-38(42,43)44)10-25(23)36(24)19(11-45)12-46/h1-10H.

What are the key properties of 6-[9-(dicyanomethylidene)-6-(2,3-dicyanoquinoxalin-6-yl)-2,7-bis(trifluoromethoxy)fluoren-3-yl]quinoxaline-2,3-dicarbonitrile?

6-[9-(dicyanomethylidene)-6-(2,3-dicyanoquinoxalin-6-yl)-2,7-bis(trifluoromethoxy)fluoren-3-yl]quinoxaline-2,3-dicarbonitrile has a molecular weight of 752.55 g/mol, XLogP of 8.02, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[9-(dicyanomethylidene)-6-(2,3-dicyanoquinoxalin-6-yl)-2,7-bis(trifluoromethoxy)fluoren-3-yl]quinoxaline-2,3-dicarbonitrile is sourced from PubChem (CID 166814120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).