2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile

C34H10F6N4 — CID 138572731

IUPAC2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C2=C(C(=C(C#N)C#N)c3cc(-c4cc(F)c(F)c(F)c4)ccc32)c2ccc(-c3cc(F)c(F)c(F)c3)cc21
InChIInChI=1S/C34H10F6N4/c35-25-7-17(8-26(36)33(25)39)15-1-3-21-23(5-15)29(19(11-41)12-42)32-22-4-2-16(18-9-27(37)34(40)28(38)10-18)6-24(22)30(31(21)32)20(13-43)14-44/h1-10H
InChIKeyWJLDQKKSOQHNBM-UHFFFAOYSA-N
MW588.47 g/mol
LogP8.39
Rot. Bonds2

About 2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile

2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile (PubChem CID 138572731) has the molecular formula C34H10F6N4 and a molecular weight of 588.47 g/mol. Its IUPAC name is 2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile
PubChem CID138572731
Molecular FormulaC34H10F6N4
Molecular Weight588.47 g/mol
Exact Mass588.08
IUPAC Name2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C2=C(C(=C(C#N)C#N)c3cc(-c4cc(F)c(F)c(F)c4)ccc32)c2ccc(-c3cc(F)c(F)c(F)c3)cc21
InChIInChI=1S/C34H10F6N4/c35-25-7-17(8-26(36)33(25)39)15-1-3-21-23(5-15)29(19(11-41)12-42)32-22-4-2-16(18-9-27(37)34(40)28(38)10-18)6-24(22)30(31(21)32)20(13-43)14-44/h1-10H
InChIKeyWJLDQKKSOQHNBM-UHFFFAOYSA-N
XLogP8.39
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.47
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile?
The IUPAC name of 2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile (CID 138572731) is 2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile.
What is the SMILES notation for 2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile?
The canonical SMILES for 2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile is N#CC(C#N)=C1C2=C(C(=C(C#N)C#N)c3cc(-c4cc(F)c(F)c(F)c4)ccc32)c2ccc(-c3cc(F)c(F)c(F)c3)cc21.
What is the InChIKey of 2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile?
The InChIKey is WJLDQKKSOQHNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H10F6N4/c35-25-7-17(8-26(36)33(25)39)15-1-3-21-23(5-15)29(19(11-41)12-42)32-22-4-2-16(18-9-27(37)34(40)28(38)10-18)6-24(22)30(31(21)32)20(13-43)14-44/h1-10H.
What are the key properties of 2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile?
2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile has a molecular weight of 588.47 g/mol, XLogP of 8.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile is sourced from PubChem (CID 138572731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).