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

C25H9F2N5 — CID 174300202

IUPAC2-[(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
SMILESN#C/C=C1/C(=C2c3cccnc3-c3ncccc32)C(=C(C#N)C#N)c2c(F)ccc(F)c21
InChIInChI=1S/C25H9F2N5/c26-17-5-6-18(27)23-19(13(11-29)12-30)22(14(7-8-28)21(17)23)20-15-3-1-9-31-24(15)25-16(20)4-2-10-32-25/h1-7,9-10H/b14-7+
InChIKeyASCXNRKNRAFVNI-VGOFMYFVSA-N
MW417.38 g/mol
LogP4.96
Rot. Bonds

About 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

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 (PubChem CID 174300202) has the molecular formula C25H9F2N5 and a molecular weight of 417.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID174300202
Molecular FormulaC25H9F2N5
Molecular Weight417.38 g/mol
Exact Mass417.08
IUPAC Name2-[(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
SMILESN#C/C=C1/C(=C2c3cccnc3-c3ncccc32)C(=C(C#N)C#N)c2c(F)ccc(F)c21
InChIInChI=1S/C25H9F2N5/c26-17-5-6-18(27)23-19(13(11-29)12-30)22(14(7-8-28)21(17)23)20-15-3-1-9-31-24(15)25-16(20)4-2-10-32-25/h1-7,9-10H/b14-7+
InChIKeyASCXNRKNRAFVNI-VGOFMYFVSA-N
XLogP4.96
TPSA97.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile
CID 174300480
2-[(2Z)-4,7-difluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]acetonitrile
CID 174300330
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
(2Z)-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]acetonitrile
CID 174301461
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-[(2Z)-4-fluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile
CID 174300386
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)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile
CID 174300428
2-[3-(dicyanomethylidene)-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile
CID 174300852
2-[(2Z)-5,7-difluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)-3-oxoinden-1-ylidene]propanedinitrile
CID 174300717
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-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-(4,5-difluoro-3-pyridinyl)acetonitrile
CID 174199124

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#C/C=C1/C(=C2c3cccnc3-c3ncccc32)C(=C(C#N)C#N)c2c(F)ccc(F)c21.
What is the InChIKey of 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?
The InChIKey is ASCXNRKNRAFVNI-VGOFMYFVSA-N. The full InChI is InChI=1S/C25H9F2N5/c26-17-5-6-18(27)23-19(13(11-29)12-30)22(14(7-8-28)21(17)23)20-15-3-1-9-31-24(15)25-16(20)4-2-10-32-25/h1-7,9-10H/b14-7+.
What are the key properties of 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?
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 has a molecular weight of 417.38 g/mol, XLogP of 4.96, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174300202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).