2,6-bis(2-cyano-6-fluoro-3-pyridinyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile

C32H5F3N10 — CID 175629677

IUPAC2,6-bis(2-cyano-6-fluoro-3-pyridinyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2ccc(F)nc2C#N)=C(C#N)c2c1cc1c(c2F)C(C#N)=C(c2ccc(F)nc2C#N)C1=C(C#N)C#N
InChIInChI=1S/C32H5F3N10/c33-24-3-1-16(22(12-42)44-24)28-20(10-40)30-18(26(28)14(6-36)7-37)5-19-27(15(8-38)9-39)29(21(11-41)31(19)32(30)35)17-2-4-25(34)45-23(17)13-43/h1-5H
InChIKeyUSMKOOMYDYBWPS-UHFFFAOYSA-N
MW586.46 g/mol
LogP5.13
Rot. Bonds2

About 2,6-bis(2-cyano-6-fluoro-3-pyridinyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile

2,6-bis(2-cyano-6-fluoro-3-pyridinyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile (PubChem CID 175629677) has the molecular formula C32H5F3N10 and a molecular weight of 586.46 g/mol. Its IUPAC name is 2,6-bis(2-cyano-6-fluoro-3-pyridinyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile.

Molecular Properties

Compound Name2,6-bis(2-cyano-6-fluoro-3-pyridinyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile
PubChem CID175629677
Molecular FormulaC32H5F3N10
Molecular Weight586.46 g/mol
Exact Mass586.07
IUPAC Name2,6-bis(2-cyano-6-fluoro-3-pyridinyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2ccc(F)nc2C#N)=C(C#N)c2c1cc1c(c2F)C(C#N)=C(c2ccc(F)nc2C#N)C1=C(C#N)C#N
InChIInChI=1S/C32H5F3N10/c33-24-3-1-16(22(12-42)44-24)28-20(10-40)30-18(26(28)14(6-36)7-37)5-19-27(15(8-38)9-39)29(21(11-41)31(19)32(30)35)17-2-4-25(34)45-23(17)13-43/h1-5H
InChIKeyUSMKOOMYDYBWPS-UHFFFAOYSA-N
XLogP5.13
TPSA216.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2,6-bis(2-cyano-6-fluoro-3-pyridinyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-cyano-6-fluoro-3-pyridinyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile?
The IUPAC name of 2,6-bis(2-cyano-6-fluoro-3-pyridinyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile (CID 175629677) is 2,6-bis(2-cyano-6-fluoro-3-pyridinyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile.
What is the SMILES notation for 2,6-bis(2-cyano-6-fluoro-3-pyridinyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile?
The canonical SMILES for 2,6-bis(2-cyano-6-fluoro-3-pyridinyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile is N#CC(C#N)=C1C(c2ccc(F)nc2C#N)=C(C#N)c2c1cc1c(c2F)C(C#N)=C(c2ccc(F)nc2C#N)C1=C(C#N)C#N.
What is the InChIKey of 2,6-bis(2-cyano-6-fluoro-3-pyridinyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile?
The InChIKey is USMKOOMYDYBWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H5F3N10/c33-24-3-1-16(22(12-42)44-24)28-20(10-40)30-18(26(28)14(6-36)7-37)5-19-27(15(8-38)9-39)29(21(11-41)31(19)32(30)35)17-2-4-25(34)45-23(17)13-43/h1-5H.
What are the key properties of 2,6-bis(2-cyano-6-fluoro-3-pyridinyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile?
2,6-bis(2-cyano-6-fluoro-3-pyridinyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile has a molecular weight of 586.46 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-cyano-6-fluoro-3-pyridinyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 175629677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).