2-[3-(dicyanomethylidene)-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile

C27H11N5O — CID 174300852

IUPAC2-[3-(dicyanomethylidene)-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=C2c3cccnc3-c3c(O)cccc32)C(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C27H11N5O/c28-11-15(12-29)22-17-5-1-2-6-18(17)23(16(13-30)14-31)26(22)24-19-7-3-9-21(33)25(19)27-20(24)8-4-10-32-27/h1-10,33H
InChIKeyOHQBWWFDOCHGCJ-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.88
Rot. Bonds

About 2-[3-(dicyanomethylidene)-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile

2-[3-(dicyanomethylidene)-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile (PubChem CID 174300852) has the molecular formula C27H11N5O and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-[3-(dicyanomethylidene)-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(dicyanomethylidene)-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile
PubChem CID174300852
Molecular FormulaC27H11N5O
Molecular Weight421.42 g/mol
Exact Mass421.10
IUPAC Name2-[3-(dicyanomethylidene)-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=C2c3cccnc3-c3c(O)cccc32)C(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C27H11N5O/c28-11-15(12-29)22-17-5-1-2-6-18(17)23(16(13-30)14-31)26(22)24-19-7-3-9-21(33)25(19)27-20(24)8-4-10-32-27/h1-10,33H
InChIKeyOHQBWWFDOCHGCJ-UHFFFAOYSA-N
XLogP4.88
TPSA128.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(2Z)-3-(dicyanomethylidene)-4,5,7-trifluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile
CID 174300908
2-[(2Z)-5,7-difluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)-3-oxoinden-1-ylidene]propanedinitrile
CID 174300717
2-[(2Z)-4-fluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile
CID 174300386
2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile
CID 174300104
2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-6,7-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 174301523
2-[(3Z)-3-(cyanomethylidene)-2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,7-difluoroinden-1-ylidene]propanedinitrile
CID 174300202
2-[(2Z)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile
CID 174300428
2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 174300189
2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile
CID 174300480
2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile
CID 58301272
3-(3-ethyl-2-pyridinyl)-2-(2-hydroxyphenyl)phenol
CID 139729583
benzene-1,2-diol;platinum;spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]
CID 59661482

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dicyanomethylidene)-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(dicyanomethylidene)-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile (CID 174300852) is 2-[3-(dicyanomethylidene)-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(dicyanomethylidene)-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(dicyanomethylidene)-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile is N#CC(C#N)=C1C(=C2c3cccnc3-c3c(O)cccc32)C(=C(C#N)C#N)c2ccccc21.
What is the InChIKey of 2-[3-(dicyanomethylidene)-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile?
The InChIKey is OHQBWWFDOCHGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H11N5O/c28-11-15(12-29)22-17-5-1-2-6-18(17)23(16(13-30)14-31)26(22)24-19-7-3-9-21(33)25(19)27-20(24)8-4-10-32-27/h1-10,33H.
What are the key properties of 2-[3-(dicyanomethylidene)-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile?
2-[3-(dicyanomethylidene)-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile has a molecular weight of 421.42 g/mol, XLogP of 4.88, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dicyanomethylidene)-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 174300852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).