3,5-bis(dicyanomethylidene)-2,6-bis[5-(trifluoromethyl)pyrimidin-2-yl]-s-indacene-1,7-dicarbonitrile

C30H6F6N10 — CID 138739094

IUPAC3,5-bis(dicyanomethylidene)-2,6-bis[5-(trifluoromethyl)pyrimidin-2-yl]-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2ncc(C(F)(F)F)cn2)=C(C#N)c2cc3c(cc21)C(=C(C#N)C#N)C(c1ncc(C(F)(F)F)cn1)=C3C#N
InChIInChI=1S/C30H6F6N10/c31-29(32,33)15-9-43-27(44-10-15)25-21(7-41)17-1-18-20(2-19(17)23(25)13(3-37)4-38)24(14(5-39)6-40)26(22(18)8-42)28-45-11-16(12-46-28)30(34,35)36/h1-2,9-12H
InChIKeyGRVLJPJRWKWIAV-UHFFFAOYSA-N
MW620.44 g/mol
LogP5.80
Rot. Bonds2

About 3,5-bis(dicyanomethylidene)-2,6-bis[5-(trifluoromethyl)pyrimidin-2-yl]-s-indacene-1,7-dicarbonitrile

3,5-bis(dicyanomethylidene)-2,6-bis[5-(trifluoromethyl)pyrimidin-2-yl]-s-indacene-1,7-dicarbonitrile (PubChem CID 138739094) has the molecular formula C30H6F6N10 and a molecular weight of 620.44 g/mol. Its IUPAC name is 3,5-bis(dicyanomethylidene)-2,6-bis[5-(trifluoromethyl)pyrimidin-2-yl]-s-indacene-1,7-dicarbonitrile.

Molecular Properties

Compound Name3,5-bis(dicyanomethylidene)-2,6-bis[5-(trifluoromethyl)pyrimidin-2-yl]-s-indacene-1,7-dicarbonitrile
PubChem CID138739094
Molecular FormulaC30H6F6N10
Molecular Weight620.44 g/mol
Exact Mass620.07
IUPAC Name3,5-bis(dicyanomethylidene)-2,6-bis[5-(trifluoromethyl)pyrimidin-2-yl]-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2ncc(C(F)(F)F)cn2)=C(C#N)c2cc3c(cc21)C(=C(C#N)C#N)C(c1ncc(C(F)(F)F)cn1)=C3C#N
InChIInChI=1S/C30H6F6N10/c31-29(32,33)15-9-43-27(44-10-15)25-21(7-41)17-1-18-20(2-19(17)23(25)13(3-37)4-38)24(14(5-39)6-40)26(22(18)8-42)28-45-11-16(12-46-28)30(34,35)36/h1-2,9-12H
InChIKeyGRVLJPJRWKWIAV-UHFFFAOYSA-N
XLogP5.80
TPSA194.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.44
LogP ≤ 55.80
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'}

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Related Compounds

3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
CID 129206111
3,5-bis(dicyanomethylidene)-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 175622612
2,6-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
CID 175622929
2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile
CID 175619424
3,5-bis(dicyanomethylidene)-2,6-bis(3,4,5-trifluorophenyl)-s-indacene-1,7-dicarbonitrile
CID 146576064
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
2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
CID 167122079
2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-[4-methyl-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 175619340
3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile
CID 129206849
3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 175625075
2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile
CID 167125556

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(dicyanomethylidene)-2,6-bis[5-(trifluoromethyl)pyrimidin-2-yl]-s-indacene-1,7-dicarbonitrile?
The IUPAC name of 3,5-bis(dicyanomethylidene)-2,6-bis[5-(trifluoromethyl)pyrimidin-2-yl]-s-indacene-1,7-dicarbonitrile (CID 138739094) is 3,5-bis(dicyanomethylidene)-2,6-bis[5-(trifluoromethyl)pyrimidin-2-yl]-s-indacene-1,7-dicarbonitrile.
What is the SMILES notation for 3,5-bis(dicyanomethylidene)-2,6-bis[5-(trifluoromethyl)pyrimidin-2-yl]-s-indacene-1,7-dicarbonitrile?
The canonical SMILES for 3,5-bis(dicyanomethylidene)-2,6-bis[5-(trifluoromethyl)pyrimidin-2-yl]-s-indacene-1,7-dicarbonitrile is N#CC(C#N)=C1C(c2ncc(C(F)(F)F)cn2)=C(C#N)c2cc3c(cc21)C(=C(C#N)C#N)C(c1ncc(C(F)(F)F)cn1)=C3C#N.
What is the InChIKey of 3,5-bis(dicyanomethylidene)-2,6-bis[5-(trifluoromethyl)pyrimidin-2-yl]-s-indacene-1,7-dicarbonitrile?
The InChIKey is GRVLJPJRWKWIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H6F6N10/c31-29(32,33)15-9-43-27(44-10-15)25-21(7-41)17-1-18-20(2-19(17)23(25)13(3-37)4-38)24(14(5-39)6-40)26(22(18)8-42)28-45-11-16(12-46-28)30(34,35)36/h1-2,9-12H.
What are the key properties of 3,5-bis(dicyanomethylidene)-2,6-bis[5-(trifluoromethyl)pyrimidin-2-yl]-s-indacene-1,7-dicarbonitrile?
3,5-bis(dicyanomethylidene)-2,6-bis[5-(trifluoromethyl)pyrimidin-2-yl]-s-indacene-1,7-dicarbonitrile has a molecular weight of 620.44 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(dicyanomethylidene)-2,6-bis[5-(trifluoromethyl)pyrimidin-2-yl]-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 138739094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).