2-[2,7-bis[2-cyano-4-(trifluoromethyl)phenyl]-10-(dicyanomethylidene)-4b,9b-dihydroindeno[2,1-a]inden-5-ylidene]propanedinitrile

C38H14F6N6 — CID 138572724

IUPAC2-[2,7-bis[2-cyano-4-(trifluoromethyl)phenyl]-10-(dicyanomethylidene)-4b,9b-dihydroindeno[2,1-a]inden-5-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3ccc(C(F)(F)F)cc3C#N)ccc2C2C(=C(C#N)C#N)c3cc(-c4ccc(C(F)(F)F)cc4C#N)ccc3C12
InChIInChI=1S/C38H14F6N6/c39-37(40,41)25-3-7-27(21(9-25)13-45)19-1-5-29-31(11-19)33(23(15-47)16-48)36-30-6-2-20(12-32(30)34(35(29)36)24(17-49)18-50)28-8-4-26(38(42,43)44)10-22(28)14-46/h1-12,35-36H
InChIKeyNFNMZTVVLKDRML-UHFFFAOYSA-N
MW668.56 g/mol
LogP9.30
Rot. Bonds2

About 2-[2,7-bis[2-cyano-4-(trifluoromethyl)phenyl]-10-(dicyanomethylidene)-4b,9b-dihydroindeno[2,1-a]inden-5-ylidene]propanedinitrile

2-[2,7-bis[2-cyano-4-(trifluoromethyl)phenyl]-10-(dicyanomethylidene)-4b,9b-dihydroindeno[2,1-a]inden-5-ylidene]propanedinitrile (PubChem CID 138572724) has the molecular formula C38H14F6N6 and a molecular weight of 668.56 g/mol. Its IUPAC name is 2-[2,7-bis[2-cyano-4-(trifluoromethyl)phenyl]-10-(dicyanomethylidene)-4b,9b-dihydroindeno[2,1-a]inden-5-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,7-bis[2-cyano-4-(trifluoromethyl)phenyl]-10-(dicyanomethylidene)-4b,9b-dihydroindeno[2,1-a]inden-5-ylidene]propanedinitrile
PubChem CID138572724
Molecular FormulaC38H14F6N6
Molecular Weight668.56 g/mol
Exact Mass668.12
IUPAC Name2-[2,7-bis[2-cyano-4-(trifluoromethyl)phenyl]-10-(dicyanomethylidene)-4b,9b-dihydroindeno[2,1-a]inden-5-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3ccc(C(F)(F)F)cc3C#N)ccc2C2C(=C(C#N)C#N)c3cc(-c4ccc(C(F)(F)F)cc4C#N)ccc3C12
InChIInChI=1S/C38H14F6N6/c39-37(40,41)25-3-7-27(21(9-25)13-45)19-1-5-29-31(11-19)33(23(15-47)16-48)36-30-6-2-20(12-32(30)34(35(29)36)24(17-49)18-50)28-8-4-26(38(42,43)44)10-22(28)14-46/h1-12,35-36H
InChIKeyNFNMZTVVLKDRML-UHFFFAOYSA-N
XLogP9.30
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.56
LogP ≤ 59.30
H-Bond Donors ≤ 50
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'}

Analyze 2-[2,7-bis[2-cyano-4-(trifluoromethyl)phenyl]-10-(dicyanomethylidene)-4b,9b-dihydroindeno[2,1-a]inden-5-ylidene]propanedinitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[2,7-bis[2-cyano-4-(trifluoromethyl)phenyl]-10-(dicyanomethylidene)-4b,9b-dihydroindeno[2,1-a]inden-5-ylidene]propanedinitrile?
The IUPAC name of 2-[2,7-bis[2-cyano-4-(trifluoromethyl)phenyl]-10-(dicyanomethylidene)-4b,9b-dihydroindeno[2,1-a]inden-5-ylidene]propanedinitrile (CID 138572724) is 2-[2,7-bis[2-cyano-4-(trifluoromethyl)phenyl]-10-(dicyanomethylidene)-4b,9b-dihydroindeno[2,1-a]inden-5-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2,7-bis[2-cyano-4-(trifluoromethyl)phenyl]-10-(dicyanomethylidene)-4b,9b-dihydroindeno[2,1-a]inden-5-ylidene]propanedinitrile?
The canonical SMILES for 2-[2,7-bis[2-cyano-4-(trifluoromethyl)phenyl]-10-(dicyanomethylidene)-4b,9b-dihydroindeno[2,1-a]inden-5-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(-c3ccc(C(F)(F)F)cc3C#N)ccc2C2C(=C(C#N)C#N)c3cc(-c4ccc(C(F)(F)F)cc4C#N)ccc3C12.
What is the InChIKey of 2-[2,7-bis[2-cyano-4-(trifluoromethyl)phenyl]-10-(dicyanomethylidene)-4b,9b-dihydroindeno[2,1-a]inden-5-ylidene]propanedinitrile?
The InChIKey is NFNMZTVVLKDRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H14F6N6/c39-37(40,41)25-3-7-27(21(9-25)13-45)19-1-5-29-31(11-19)33(23(15-47)16-48)36-30-6-2-20(12-32(30)34(35(29)36)24(17-49)18-50)28-8-4-26(38(42,43)44)10-22(28)14-46/h1-12,35-36H.
What are the key properties of 2-[2,7-bis[2-cyano-4-(trifluoromethyl)phenyl]-10-(dicyanomethylidene)-4b,9b-dihydroindeno[2,1-a]inden-5-ylidene]propanedinitrile?
2-[2,7-bis[2-cyano-4-(trifluoromethyl)phenyl]-10-(dicyanomethylidene)-4b,9b-dihydroindeno[2,1-a]inden-5-ylidene]propanedinitrile has a molecular weight of 668.56 g/mol, XLogP of 9.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-bis[2-cyano-4-(trifluoromethyl)phenyl]-10-(dicyanomethylidene)-4b,9b-dihydroindeno[2,1-a]inden-5-ylidene]propanedinitrile is sourced from PubChem (CID 138572724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).