3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-s-indacene-1,7-dicarbonitrile

C30HF9N8 — CID 175622293

IUPAC3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2c(F)c(F)nc(F)c2F)=C(C#N)c2cc3c(c(F)c21)C(=C(C#N)C#N)C(c1c(F)c(F)nc(F)c1F)=C3C#N
InChIInChI=1S/C30HF9N8/c31-22-18-10(12(6-44)16(14(18)8(2-40)3-41)20-23(32)27(36)46-28(37)24(20)33)1-11-13(7-45)17(15(19(11)22)9(4-42)5-43)21-25(34)29(38)47-30(39)26(21)35/h1H
InChIKeyMTMFLRYTGKTMRI-UHFFFAOYSA-N
MW644.38 g/mol
LogP6.23
Rot. Bonds2

About 3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-s-indacene-1,7-dicarbonitrile

3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-s-indacene-1,7-dicarbonitrile (PubChem CID 175622293) has the molecular formula C30HF9N8 and a molecular weight of 644.38 g/mol. Its IUPAC name is 3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-s-indacene-1,7-dicarbonitrile.

Molecular Properties

Compound Name3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-s-indacene-1,7-dicarbonitrile
PubChem CID175622293
Molecular FormulaC30HF9N8
Molecular Weight644.38 g/mol
Exact Mass644.02
IUPAC Name3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2c(F)c(F)nc(F)c2F)=C(C#N)c2cc3c(c(F)c21)C(=C(C#N)C#N)C(c1c(F)c(F)nc(F)c1F)=C3C#N
InChIInChI=1S/C30HF9N8/c31-22-18-10(12(6-44)16(14(18)8(2-40)3-41)20-23(32)27(36)46-28(37)24(20)33)1-11-13(7-45)17(15(19(11)22)9(4-42)5-43)21-25(34)29(38)47-30(39)26(21)35/h1H
InChIKeyMTMFLRYTGKTMRI-UHFFFAOYSA-N
XLogP6.23
TPSA168.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.38
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-4-fluoro-2,6-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-s-indacene-1,7-dicarbonitrile?
The IUPAC name of 3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-s-indacene-1,7-dicarbonitrile (CID 175622293) is 3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-s-indacene-1,7-dicarbonitrile.
What is the SMILES notation for 3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-s-indacene-1,7-dicarbonitrile?
The canonical SMILES for 3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-s-indacene-1,7-dicarbonitrile is N#CC(C#N)=C1C(c2c(F)c(F)nc(F)c2F)=C(C#N)c2cc3c(c(F)c21)C(=C(C#N)C#N)C(c1c(F)c(F)nc(F)c1F)=C3C#N.
What is the InChIKey of 3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-s-indacene-1,7-dicarbonitrile?
The InChIKey is MTMFLRYTGKTMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30HF9N8/c31-22-18-10(12(6-44)16(14(18)8(2-40)3-41)20-23(32)27(36)46-28(37)24(20)33)1-11-13(7-45)17(15(19(11)22)9(4-42)5-43)21-25(34)29(38)47-30(39)26(21)35/h1H.
What are the key properties of 3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-s-indacene-1,7-dicarbonitrile?
3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-s-indacene-1,7-dicarbonitrile has a molecular weight of 644.38 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 175622293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).