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

C31H5F4N9 — CID 175622411

IUPAC3,5-bis(dicyanomethylidene)-2,6-bis(2,6-difluoro-4-pyridinyl)-s-indacene-1,7,8-tricarbonitrile
SMILESN#CC(C#N)=C1C(c2cc(F)nc(F)c2)=C(C#N)c2c1cc1c(c2C#N)C(C#N)=C(c2cc(F)nc(F)c2)C1=C(C#N)C#N
InChIInChI=1S/C31H5F4N9/c32-22-1-13(2-23(33)43-22)26-19(10-40)30-17(28(26)15(6-36)7-37)5-18-29(16(8-38)9-39)27(14-3-24(34)44-25(35)4-14)20(11-41)31(18)21(30)12-42/h1-5H
InChIKeySTOQIZLKRCQKKP-UHFFFAOYSA-N
MW579.44 g/mol
LogP5.40
Rot. Bonds2

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

3,5-bis(dicyanomethylidene)-2,6-bis(2,6-difluoro-4-pyridinyl)-s-indacene-1,7,8-tricarbonitrile (PubChem CID 175622411) has the molecular formula C31H5F4N9 and a molecular weight of 579.44 g/mol. Its IUPAC name is 3,5-bis(dicyanomethylidene)-2,6-bis(2,6-difluoro-4-pyridinyl)-s-indacene-1,7,8-tricarbonitrile.

Molecular Properties

Compound Name3,5-bis(dicyanomethylidene)-2,6-bis(2,6-difluoro-4-pyridinyl)-s-indacene-1,7,8-tricarbonitrile
PubChem CID175622411
Molecular FormulaC31H5F4N9
Molecular Weight579.44 g/mol
Exact Mass579.06
IUPAC Name3,5-bis(dicyanomethylidene)-2,6-bis(2,6-difluoro-4-pyridinyl)-s-indacene-1,7,8-tricarbonitrile
SMILESN#CC(C#N)=C1C(c2cc(F)nc(F)c2)=C(C#N)c2c1cc1c(c2C#N)C(C#N)=C(c2cc(F)nc(F)c2)C1=C(C#N)C#N
InChIInChI=1S/C31H5F4N9/c32-22-1-13(2-23(33)43-22)26-19(10-40)30-17(28(26)15(6-36)7-37)5-18-29(16(8-38)9-39)27(14-3-24(34)44-25(35)4-14)20(11-41)31(18)21(30)12-42/h1-5H
InChIKeySTOQIZLKRCQKKP-UHFFFAOYSA-N
XLogP5.40
TPSA192.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.44
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(dicyanomethylidene)-2,6-bis(2,6-difluoro-4-pyridinyl)-s-indacene-1,7,8-tricarbonitrile?
The IUPAC name of 3,5-bis(dicyanomethylidene)-2,6-bis(2,6-difluoro-4-pyridinyl)-s-indacene-1,7,8-tricarbonitrile (CID 175622411) is 3,5-bis(dicyanomethylidene)-2,6-bis(2,6-difluoro-4-pyridinyl)-s-indacene-1,7,8-tricarbonitrile.
What is the SMILES notation for 3,5-bis(dicyanomethylidene)-2,6-bis(2,6-difluoro-4-pyridinyl)-s-indacene-1,7,8-tricarbonitrile?
The canonical SMILES for 3,5-bis(dicyanomethylidene)-2,6-bis(2,6-difluoro-4-pyridinyl)-s-indacene-1,7,8-tricarbonitrile is N#CC(C#N)=C1C(c2cc(F)nc(F)c2)=C(C#N)c2c1cc1c(c2C#N)C(C#N)=C(c2cc(F)nc(F)c2)C1=C(C#N)C#N.
What is the InChIKey of 3,5-bis(dicyanomethylidene)-2,6-bis(2,6-difluoro-4-pyridinyl)-s-indacene-1,7,8-tricarbonitrile?
The InChIKey is STOQIZLKRCQKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H5F4N9/c32-22-1-13(2-23(33)43-22)26-19(10-40)30-17(28(26)15(6-36)7-37)5-18-29(16(8-38)9-39)27(14-3-24(34)44-25(35)4-14)20(11-41)31(18)21(30)12-42/h1-5H.
What are the key properties of 3,5-bis(dicyanomethylidene)-2,6-bis(2,6-difluoro-4-pyridinyl)-s-indacene-1,7,8-tricarbonitrile?
3,5-bis(dicyanomethylidene)-2,6-bis(2,6-difluoro-4-pyridinyl)-s-indacene-1,7,8-tricarbonitrile has a molecular weight of 579.44 g/mol, XLogP of 5.40, 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(2,6-difluoro-4-pyridinyl)-s-indacene-1,7,8-tricarbonitrile is sourced from PubChem (CID 175622411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).