2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile

C36H8F3N9O — CID 167125556

IUPAC2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2ccc(C#N)c(C#N)c2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ccc(OC(F)(F)F)c(C#N)c1)C3=C(C#N)C#N
InChIInChI=1S/C36H8F3N9O/c37-36(38,39)49-31-4-3-19(6-22(31)11-42)33-30(17-48)26-8-27-25(7-28(26)35(33)24(14-45)15-46)29(16-47)32(34(27)23(12-43)13-44)18-1-2-20(9-40)21(5-18)10-41/h1-8H
InChIKeyWMKINSHSJFFPIT-UHFFFAOYSA-N
MW639.52 g/mol
LogP6.70
Rot. Bonds3

About 2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile

2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile (PubChem CID 167125556) has the molecular formula C36H8F3N9O and a molecular weight of 639.52 g/mol. Its IUPAC name is 2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile
PubChem CID167125556
Molecular FormulaC36H8F3N9O
Molecular Weight639.52 g/mol
Exact Mass639.08
IUPAC Name2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2ccc(C#N)c(C#N)c2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ccc(OC(F)(F)F)c(C#N)c1)C3=C(C#N)C#N
InChIInChI=1S/C36H8F3N9O/c37-36(38,39)49-31-4-3-19(6-22(31)11-42)33-30(17-48)26-8-27-25(7-28(26)35(33)24(14-45)15-46)29(16-47)32(34(27)23(12-43)13-44)18-1-2-20(9-40)21(5-18)10-41/h1-8H
InChIKeyWMKINSHSJFFPIT-UHFFFAOYSA-N
XLogP6.70
TPSA223.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.52
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Related Compounds

2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile
CID 167122131
2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
CID 167122080
2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
CID 167122079
2-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,7-dicarbonitrile
CID 167122083
2-[3,4-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
CID 167125320
3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
CID 129206111
2-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
CID 146535483
3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile
CID 129206849
9-(dicyanomethylidene)-3,6-bis(trifluoromethoxy)fluorene-2,7-dicarbonitrile
CID 146535611
3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-bis(3,4-dicyanophenyl)-3H-s-indacene-1,7-dicarbonitrile
CID 156568572
2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile
CID 134300880
3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile
CID 129206093

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile?
The IUPAC name of 2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile (CID 167125556) is 2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile.
What is the SMILES notation for 2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile?
The canonical SMILES for 2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile is N#CC(C#N)=C1C(c2ccc(C#N)c(C#N)c2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ccc(OC(F)(F)F)c(C#N)c1)C3=C(C#N)C#N.
What is the InChIKey of 2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile?
The InChIKey is WMKINSHSJFFPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H8F3N9O/c37-36(38,39)49-31-4-3-19(6-22(31)11-42)33-30(17-48)26-8-27-25(7-28(26)35(33)24(14-45)15-46)29(16-47)32(34(27)23(12-43)13-44)18-1-2-20(9-40)21(5-18)10-41/h1-8H.
What are the key properties of 2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile?
2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile has a molecular weight of 639.52 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile is sourced from PubChem (CID 167125556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).