3,5-bis(dicyanomethylidene)-2,6-bis(3,4-difluorophenyl)-s-indacene-1,7,8-tricarbonitrile

C33H7F4N7 — CID 175621926

IUPAC3,5-bis(dicyanomethylidene)-2,6-bis(3,4-difluorophenyl)-s-indacene-1,7,8-tricarbonitrile
SMILESN#CC(C#N)=C1C(c2ccc(F)c(F)c2)=C(C#N)c2c1cc1c(c2C#N)C(C#N)=C(c2ccc(F)c(F)c2)C1=C(C#N)C#N
InChIInChI=1S/C33H7F4N7/c34-24-3-1-15(5-26(24)36)28-21(12-42)32-19(30(28)17(8-38)9-39)7-20-31(18(10-40)11-41)29(16-2-4-25(35)27(37)6-16)22(13-43)33(20)23(32)14-44/h1-7H
InChIKeyNPZKADIJIFMUHJ-UHFFFAOYSA-N
MW577.46 g/mol
LogP6.61
Rot. Bonds2

About 3,5-bis(dicyanomethylidene)-2,6-bis(3,4-difluorophenyl)-s-indacene-1,7,8-tricarbonitrile

3,5-bis(dicyanomethylidene)-2,6-bis(3,4-difluorophenyl)-s-indacene-1,7,8-tricarbonitrile (PubChem CID 175621926) has the molecular formula C33H7F4N7 and a molecular weight of 577.46 g/mol. Its IUPAC name is 3,5-bis(dicyanomethylidene)-2,6-bis(3,4-difluorophenyl)-s-indacene-1,7,8-tricarbonitrile.

Molecular Properties

Compound Name3,5-bis(dicyanomethylidene)-2,6-bis(3,4-difluorophenyl)-s-indacene-1,7,8-tricarbonitrile
PubChem CID175621926
Molecular FormulaC33H7F4N7
Molecular Weight577.46 g/mol
Exact Mass577.07
IUPAC Name3,5-bis(dicyanomethylidene)-2,6-bis(3,4-difluorophenyl)-s-indacene-1,7,8-tricarbonitrile
SMILESN#CC(C#N)=C1C(c2ccc(F)c(F)c2)=C(C#N)c2c1cc1c(c2C#N)C(C#N)=C(c2ccc(F)c(F)c2)C1=C(C#N)C#N
InChIInChI=1S/C33H7F4N7/c34-24-3-1-15(5-26(24)36)28-21(12-42)32-19(30(28)17(8-38)9-39)7-20-31(18(10-40)11-41)29(16-2-4-25(35)27(37)6-16)22(13-43)33(20)23(32)14-44/h1-7H
InChIKeyNPZKADIJIFMUHJ-UHFFFAOYSA-N
XLogP6.61
TPSA166.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.46
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(dicyanomethylidene)-2,6-bis(3,4-difluorophenyl)-s-indacene-1,7,8-tricarbonitrile?
The IUPAC name of 3,5-bis(dicyanomethylidene)-2,6-bis(3,4-difluorophenyl)-s-indacene-1,7,8-tricarbonitrile (CID 175621926) is 3,5-bis(dicyanomethylidene)-2,6-bis(3,4-difluorophenyl)-s-indacene-1,7,8-tricarbonitrile.
What is the SMILES notation for 3,5-bis(dicyanomethylidene)-2,6-bis(3,4-difluorophenyl)-s-indacene-1,7,8-tricarbonitrile?
The canonical SMILES for 3,5-bis(dicyanomethylidene)-2,6-bis(3,4-difluorophenyl)-s-indacene-1,7,8-tricarbonitrile is N#CC(C#N)=C1C(c2ccc(F)c(F)c2)=C(C#N)c2c1cc1c(c2C#N)C(C#N)=C(c2ccc(F)c(F)c2)C1=C(C#N)C#N.
What is the InChIKey of 3,5-bis(dicyanomethylidene)-2,6-bis(3,4-difluorophenyl)-s-indacene-1,7,8-tricarbonitrile?
The InChIKey is NPZKADIJIFMUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H7F4N7/c34-24-3-1-15(5-26(24)36)28-21(12-42)32-19(30(28)17(8-38)9-39)7-20-31(18(10-40)11-41)29(16-2-4-25(35)27(37)6-16)22(13-43)33(20)23(32)14-44/h1-7H.
What are the key properties of 3,5-bis(dicyanomethylidene)-2,6-bis(3,4-difluorophenyl)-s-indacene-1,7,8-tricarbonitrile?
3,5-bis(dicyanomethylidene)-2,6-bis(3,4-difluorophenyl)-s-indacene-1,7,8-tricarbonitrile has a molecular weight of 577.46 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(dicyanomethylidene)-2,6-bis(3,4-difluorophenyl)-s-indacene-1,7,8-tricarbonitrile is sourced from PubChem (CID 175621926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).