3,5-bis(dicyanomethylidene)-2,6-bis[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]-s-indacene-1,4,7-tricarbonitrile

C35HF16N9 — CID 175622493

IUPAC3,5-bis(dicyanomethylidene)-2,6-bis[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]-s-indacene-1,4,7-tricarbonitrile
SMILESN#CC(C#N)=C1C(c2c(F)c(C(F)(F)F)nc(C(F)(F)F)c2F)=C(C#N)c2cc3c(c(C#N)c21)C(=C(C#N)C#N)C(c1c(F)c(C(F)(F)F)nc(C(F)(F)F)c1F)=C3C#N
InChIInChI=1S/C35HF16N9/c36-24-22(25(37)29(33(43,44)45)59-28(24)32(40,41)42)20-13(6-56)11-1-12-14(7-57)21(23-26(38)30(34(46,47)48)60-31(27(23)39)35(49,50)51)17(10(4-54)5-55)19(12)15(8-58)18(11)16(20)9(2-52)3-53/h1H
InChIKeyJDJWZGRRUKNEFR-UHFFFAOYSA-N
MW851.42 g/mol
LogP9.48
Rot. Bonds2

About 3,5-bis(dicyanomethylidene)-2,6-bis[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]-s-indacene-1,4,7-tricarbonitrile

3,5-bis(dicyanomethylidene)-2,6-bis[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]-s-indacene-1,4,7-tricarbonitrile (PubChem CID 175622493) has the molecular formula C35HF16N9 and a molecular weight of 851.42 g/mol. Its IUPAC name is 3,5-bis(dicyanomethylidene)-2,6-bis[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]-s-indacene-1,4,7-tricarbonitrile.

Molecular Properties

Compound Name3,5-bis(dicyanomethylidene)-2,6-bis[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]-s-indacene-1,4,7-tricarbonitrile
PubChem CID175622493
Molecular FormulaC35HF16N9
Molecular Weight851.42 g/mol
Exact Mass851.01
IUPAC Name3,5-bis(dicyanomethylidene)-2,6-bis[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]-s-indacene-1,4,7-tricarbonitrile
SMILESN#CC(C#N)=C1C(c2c(F)c(C(F)(F)F)nc(C(F)(F)F)c2F)=C(C#N)c2cc3c(c(C#N)c21)C(=C(C#N)C#N)C(c1c(F)c(C(F)(F)F)nc(C(F)(F)F)c1F)=C3C#N
InChIInChI=1S/C35HF16N9/c36-24-22(25(37)29(33(43,44)45)59-28(24)32(40,41)42)20-13(6-56)11-1-12-14(7-57)21(23-26(38)30(34(46,47)48)60-31(27(23)39)35(49,50)51)17(10(4-54)5-55)19(12)15(8-58)18(11)16(20)9(2-52)3-53/h1H
InChIKeyJDJWZGRRUKNEFR-UHFFFAOYSA-N
XLogP9.48
TPSA192.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.42
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(dicyanomethylidene)-2,6-bis[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]-s-indacene-1,4,7-tricarbonitrile?
The IUPAC name of 3,5-bis(dicyanomethylidene)-2,6-bis[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]-s-indacene-1,4,7-tricarbonitrile (CID 175622493) is 3,5-bis(dicyanomethylidene)-2,6-bis[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]-s-indacene-1,4,7-tricarbonitrile.
What is the SMILES notation for 3,5-bis(dicyanomethylidene)-2,6-bis[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]-s-indacene-1,4,7-tricarbonitrile?
The canonical SMILES for 3,5-bis(dicyanomethylidene)-2,6-bis[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]-s-indacene-1,4,7-tricarbonitrile is N#CC(C#N)=C1C(c2c(F)c(C(F)(F)F)nc(C(F)(F)F)c2F)=C(C#N)c2cc3c(c(C#N)c21)C(=C(C#N)C#N)C(c1c(F)c(C(F)(F)F)nc(C(F)(F)F)c1F)=C3C#N.
What is the InChIKey of 3,5-bis(dicyanomethylidene)-2,6-bis[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]-s-indacene-1,4,7-tricarbonitrile?
The InChIKey is JDJWZGRRUKNEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35HF16N9/c36-24-22(25(37)29(33(43,44)45)59-28(24)32(40,41)42)20-13(6-56)11-1-12-14(7-57)21(23-26(38)30(34(46,47)48)60-31(27(23)39)35(49,50)51)17(10(4-54)5-55)19(12)15(8-58)18(11)16(20)9(2-52)3-53/h1H.
What are the key properties of 3,5-bis(dicyanomethylidene)-2,6-bis[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]-s-indacene-1,4,7-tricarbonitrile?
3,5-bis(dicyanomethylidene)-2,6-bis[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]-s-indacene-1,4,7-tricarbonitrile has a molecular weight of 851.42 g/mol, XLogP of 9.48, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(dicyanomethylidene)-2,6-bis[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]-s-indacene-1,4,7-tricarbonitrile is sourced from PubChem (CID 175622493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).