3,5-bis(dicyanomethylidene)-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile

C34H10F6N6O2 — CID 129206089

IUPAC3,5-bis(dicyanomethylidene)-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2ccccc2)=C(C#N)c2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c21)C(=C(C#N)C#N)C(c1ccccc1)=C3C#N
InChIInChI=1S/C34H10F6N6O2/c35-33(36,37)47-31-27-21(15-45)23(17-7-3-1-4-8-17)25(19(11-41)12-42)29(27)32(48-34(38,39)40)30-26(20(13-43)14-44)24(22(16-46)28(30)31)18-9-5-2-6-10-18/h1-10H
InChIKeyLKXAMXHWHGIOEU-UHFFFAOYSA-N
MW648.48 g/mol
LogP7.98
Rot. Bonds4

About 3,5-bis(dicyanomethylidene)-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile

3,5-bis(dicyanomethylidene)-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile (PubChem CID 129206089) has the molecular formula C34H10F6N6O2 and a molecular weight of 648.48 g/mol. Its IUPAC name is 3,5-bis(dicyanomethylidene)-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile.

Molecular Properties

Compound Name3,5-bis(dicyanomethylidene)-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile
PubChem CID129206089
Molecular FormulaC34H10F6N6O2
Molecular Weight648.48 g/mol
Exact Mass648.08
IUPAC Name3,5-bis(dicyanomethylidene)-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2ccccc2)=C(C#N)c2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c21)C(=C(C#N)C#N)C(c1ccccc1)=C3C#N
InChIInChI=1S/C34H10F6N6O2/c35-33(36,37)47-31-27-21(15-45)23(17-7-3-1-4-8-17)25(19(11-41)12-42)29(27)32(48-34(38,39)40)30-26(20(13-43)14-44)24(22(16-46)28(30)31)18-9-5-2-6-10-18/h1-10H
InChIKeyLKXAMXHWHGIOEU-UHFFFAOYSA-N
XLogP7.98
TPSA161.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.48
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(dicyanomethylidene)-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile?
The IUPAC name of 3,5-bis(dicyanomethylidene)-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile (CID 129206089) is 3,5-bis(dicyanomethylidene)-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile.
What is the SMILES notation for 3,5-bis(dicyanomethylidene)-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile?
The canonical SMILES for 3,5-bis(dicyanomethylidene)-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile is N#CC(C#N)=C1C(c2ccccc2)=C(C#N)c2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c21)C(=C(C#N)C#N)C(c1ccccc1)=C3C#N.
What is the InChIKey of 3,5-bis(dicyanomethylidene)-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile?
The InChIKey is LKXAMXHWHGIOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H10F6N6O2/c35-33(36,37)47-31-27-21(15-45)23(17-7-3-1-4-8-17)25(19(11-41)12-42)29(27)32(48-34(38,39)40)30-26(20(13-43)14-44)24(22(16-46)28(30)31)18-9-5-2-6-10-18/h1-10H.
What are the key properties of 3,5-bis(dicyanomethylidene)-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile?
3,5-bis(dicyanomethylidene)-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile has a molecular weight of 648.48 g/mol, XLogP of 7.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(dicyanomethylidene)-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 129206089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).