2-[6-[3,5-dicyano-1-(dicyanomethylidene)inden-2-yl]-2-pyridinyl]-3-(dicyanomethylidene)indene-1,6-dicarbonitrile

C33H9N9 — CID 134300922

IUPAC2-[6-[3,5-dicyano-1-(dicyanomethylidene)inden-2-yl]-2-pyridinyl]-3-(dicyanomethylidene)indene-1,6-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2cccc(C3=C(C#N)c4cc(C#N)ccc4C3=C(C#N)C#N)n2)=C(C#N)c2cc(C#N)ccc21
InChIInChI=1S/C33H9N9/c34-10-18-4-6-22-24(8-18)26(16-40)32(30(22)20(12-36)13-37)28-2-1-3-29(42-28)33-27(17-41)25-9-19(11-35)5-7-23(25)31(33)21(14-38)15-39/h1-9H
InChIKeyBAJJPCJTSVWUQE-UHFFFAOYSA-N
MW531.50 g/mol
LogP5.32
Rot. Bonds2

About 2-[6-[3,5-dicyano-1-(dicyanomethylidene)inden-2-yl]-2-pyridinyl]-3-(dicyanomethylidene)indene-1,6-dicarbonitrile

2-[6-[3,5-dicyano-1-(dicyanomethylidene)inden-2-yl]-2-pyridinyl]-3-(dicyanomethylidene)indene-1,6-dicarbonitrile (PubChem CID 134300922) has the molecular formula C33H9N9 and a molecular weight of 531.50 g/mol. Its IUPAC name is 2-[6-[3,5-dicyano-1-(dicyanomethylidene)inden-2-yl]-2-pyridinyl]-3-(dicyanomethylidene)indene-1,6-dicarbonitrile.

Molecular Properties

Compound Name2-[6-[3,5-dicyano-1-(dicyanomethylidene)inden-2-yl]-2-pyridinyl]-3-(dicyanomethylidene)indene-1,6-dicarbonitrile
PubChem CID134300922
Molecular FormulaC33H9N9
Molecular Weight531.50 g/mol
Exact Mass531.10
IUPAC Name2-[6-[3,5-dicyano-1-(dicyanomethylidene)inden-2-yl]-2-pyridinyl]-3-(dicyanomethylidene)indene-1,6-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2cccc(C3=C(C#N)c4cc(C#N)ccc4C3=C(C#N)C#N)n2)=C(C#N)c2cc(C#N)ccc21
InChIInChI=1S/C33H9N9/c34-10-18-4-6-22-24(8-18)26(16-40)32(30(22)20(12-36)13-37)28-2-1-3-29(42-28)33-27(17-41)25-9-19(11-35)5-7-23(25)31(33)21(14-38)15-39/h1-9H
InChIKeyBAJJPCJTSVWUQE-UHFFFAOYSA-N
XLogP5.32
TPSA203.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

6-[1,5-dicyano-3,7-bis(dicyanomethylidene)-6-(4,6-dicyano-2-pyridinyl)-s-indacen-2-yl]pyridine-2,4-dicarbonitrile
CID 138739080
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
2-[3,6-bis(2-phenylethynyl)fluoren-9-ylidene]propanedinitrile
CID 44518591
3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile
CID 129206849
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(6-phenylpyridazin-3-yl)phenyl]benzonitrile
CID 169296992
2-[2,3-bis(4-cyanophenyl)indeno[1,2-b]pyrazin-9-ylidene]propanedinitrile
CID 88562756
2-[1,6-bis[4-cyano-2-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile
CID 155003127
3-[6-(4-cyanophenyl)-2-pyridinyl]benzonitrile
CID 10016570
2-[3,8-bis(4-cyano-2,6-difluorophenyl)-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile
CID 138572466
3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
CID 129206111
3,5-bis(dicyanomethylidene)-2,6-bis(3,4,5-trifluorophenyl)-s-indacene-1,7-dicarbonitrile
CID 146576064
9-(dicyanomethylidene)-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,17-dicarbonitrile
CID 142501709

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3,5-dicyano-1-(dicyanomethylidene)inden-2-yl]-2-pyridinyl]-3-(dicyanomethylidene)indene-1,6-dicarbonitrile?
The IUPAC name of 2-[6-[3,5-dicyano-1-(dicyanomethylidene)inden-2-yl]-2-pyridinyl]-3-(dicyanomethylidene)indene-1,6-dicarbonitrile (CID 134300922) is 2-[6-[3,5-dicyano-1-(dicyanomethylidene)inden-2-yl]-2-pyridinyl]-3-(dicyanomethylidene)indene-1,6-dicarbonitrile.
What is the SMILES notation for 2-[6-[3,5-dicyano-1-(dicyanomethylidene)inden-2-yl]-2-pyridinyl]-3-(dicyanomethylidene)indene-1,6-dicarbonitrile?
The canonical SMILES for 2-[6-[3,5-dicyano-1-(dicyanomethylidene)inden-2-yl]-2-pyridinyl]-3-(dicyanomethylidene)indene-1,6-dicarbonitrile is N#CC(C#N)=C1C(c2cccc(C3=C(C#N)c4cc(C#N)ccc4C3=C(C#N)C#N)n2)=C(C#N)c2cc(C#N)ccc21.
What is the InChIKey of 2-[6-[3,5-dicyano-1-(dicyanomethylidene)inden-2-yl]-2-pyridinyl]-3-(dicyanomethylidene)indene-1,6-dicarbonitrile?
The InChIKey is BAJJPCJTSVWUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H9N9/c34-10-18-4-6-22-24(8-18)26(16-40)32(30(22)20(12-36)13-37)28-2-1-3-29(42-28)33-27(17-41)25-9-19(11-35)5-7-23(25)31(33)21(14-38)15-39/h1-9H.
What are the key properties of 2-[6-[3,5-dicyano-1-(dicyanomethylidene)inden-2-yl]-2-pyridinyl]-3-(dicyanomethylidene)indene-1,6-dicarbonitrile?
2-[6-[3,5-dicyano-1-(dicyanomethylidene)inden-2-yl]-2-pyridinyl]-3-(dicyanomethylidene)indene-1,6-dicarbonitrile has a molecular weight of 531.50 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3,5-dicyano-1-(dicyanomethylidene)inden-2-yl]-2-pyridinyl]-3-(dicyanomethylidene)indene-1,6-dicarbonitrile is sourced from PubChem (CID 134300922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).