2-[3,4-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile

C38H6F9N9 — CID 167122058

About 2-[3,4-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile

2-[3,4-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile (PubChem CID 167122058) has the molecular formula C38H6F9N9 and a molecular weight of 759.51 g/mol. Its IUPAC name is 2-[3,4-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile.

Molecular Properties

• Compound Name: 2-[3,4-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile
• PubChem CID: 167122058
• Molecular Formula: C38H6F9N9
• Molecular Weight: 759.51 g/mol
• Exact Mass: 759.06
• IUPAC Name: 2-[3,4-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile
• SMILES: N#CC(C#N)=C1C(c2ccc(C(F)(F)F)c(C#N)c2)=C(C#N)c2c(C#N)c3c(c(C#N)c21)C(=C(C#N)C#N)C(c1ccc(C(F)(F)F)c(C(F)(F)F)c1)=C3C#N
• InChI: InChI=1S/C38H6F9N9/c39-36(40,41)25-3-1-16(5-18(25)7-48)28-21(12-53)32-23(14-55)33-22(13-54)29(17-2-4-26(37(42,43)44)27(6-17)38(45,46)47)31(20(10-51)11-52)35(33)24(15-56)34(32)30(28)19(8-49)9-50/h1-6H
• InChIKey: BERFTHDCQWVHOZ-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 214.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.51
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[3,4-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile?

The IUPAC name of 2-[3,4-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile (CID 167122058) is 2-[3,4-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile.

What is the SMILES notation for 2-[3,4-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile?

The canonical SMILES for 2-[3,4-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile is N#CC(C#N)=C1C(c2ccc(C(F)(F)F)c(C#N)c2)=C(C#N)c2c(C#N)c3c(c(C#N)c21)C(=C(C#N)C#N)C(c1ccc(C(F)(F)F)c(C(F)(F)F)c1)=C3C#N.

What is the InChIKey of 2-[3,4-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile?

The InChIKey is BERFTHDCQWVHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H6F9N9/c39-36(40,41)25-3-1-16(5-18(25)7-48)28-21(12-53)32-23(14-55)33-22(13-54)29(17-2-4-26(37(42,43)44)27(6-17)38(45,46)47)31(20(10-51)11-52)35(33)24(15-56)34(32)30(28)19(8-49)9-50/h1-6H.

What are the key properties of 2-[3,4-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile?

2-[3,4-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile has a molecular weight of 759.51 g/mol, XLogP of 8.86, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile is sourced from PubChem (CID 167122058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).