2-[(16E)-16-[cyano(isocyano)methylidene]-3,4,11,12,19,20-hexafluoro-8,15-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile

C24H2F6N4O2 — CID 157124196

IUPAC2-[(16E)-16-[cyano(isocyano)methylidene]-3,4,11,12,19,20-hexafluoro-8,15-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=c1\cc2c(F)c(F)c3c(c(F)c(F)c4c5oc(=C(C#N)C#N)cc5c(F)c(F)c43)c2o1
InChIInChI=1S/C24H2F6N4O2/c1-34-10(6-33)12-3-9-18(26)20(28)14-13-15(21(29)22(30)16(14)24(9)36-12)23-8(17(25)19(13)27)2-11(35-23)7(4-31)5-32/h2-3H/b12-10+
InChIKeyMEGHSDUCKIYWJP-ZRDIBKRKSA-N
MW492.29 g/mol
LogP5.07
Rot. Bonds

About 2-[(16E)-16-[cyano(isocyano)methylidene]-3,4,11,12,19,20-hexafluoro-8,15-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile

2-[(16E)-16-[cyano(isocyano)methylidene]-3,4,11,12,19,20-hexafluoro-8,15-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile (PubChem CID 157124196) has the molecular formula C24H2F6N4O2 and a molecular weight of 492.29 g/mol. Its IUPAC name is 2-[(16E)-16-[cyano(isocyano)methylidene]-3,4,11,12,19,20-hexafluoro-8,15-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(16E)-16-[cyano(isocyano)methylidene]-3,4,11,12,19,20-hexafluoro-8,15-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile
PubChem CID157124196
Molecular FormulaC24H2F6N4O2
Molecular Weight492.29 g/mol
Exact Mass492.01
IUPAC Name2-[(16E)-16-[cyano(isocyano)methylidene]-3,4,11,12,19,20-hexafluoro-8,15-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=c1\cc2c(F)c(F)c3c(c(F)c(F)c4c5oc(=C(C#N)C#N)cc5c(F)c(F)c43)c2o1
InChIInChI=1S/C24H2F6N4O2/c1-34-10(6-33)12-3-9-18(26)20(28)14-13-15(21(29)22(30)16(14)24(9)36-12)23-8(17(25)19(13)27)2-11(35-23)7(4-31)5-32/h2-3H/b12-10+
InChIKeyMEGHSDUCKIYWJP-ZRDIBKRKSA-N
XLogP5.07
TPSA102.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.29
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[(16E)-16-[cyano(isocyano)methylidene]-3,4,11,12,19,20-hexafluoro-8,15-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile
CID 171734477
(2E)-2-[(4E)-4-[cyano(isocyano)methylidene]-7,8,10,11-tetrafluoro-3,13-dioxa-5,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,5,7,9,11,15-hexaen-14-ylidene]-2-isocyanoacetonitrile;(2E)-2-[8-(diisocyanomethylidene)-1,9-dimethylbenzimidazolo[5,6-e]benzimidazol-2-ylidene]-2-isocyanoacetonitrile;(2E)-2-[8-(diisocyanomethylidene)-1,9-dimethyl-4,10-bis[2-methyl-4-(trifluoromethyl)phenyl]benzimidazolo[5,6-e]benzimidazol-2-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[8-(diisocyanomethylidene)-4,5,6,10-tetrafluoro-[1]benzofuro[6,7-f][1]benzofuran-2-ylidene]-2-isocyanoacetonitrile
CID 157150550
2-[(5E)-5-[cyano(isocyano)methylidene]thiophen-2-ylidene]propanedinitrile
CID 88853104
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-difluoro-3,6-bis(3,4,5-trifluorophenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123864529
2-[(6E)-6-[cyano(isocyano)methylidene]-3,9,11,12,19,20-hexafluoro-5,15-diselena-7,17-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1,3,7,9,11,13,17,19-octaen-16-ylidene]propanedinitrile
CID 158356348
2-[(5E)-5-[5-(diisocyanomethylidene)furan-2-ylidene]furan-2-ylidene]propanedinitrile
CID 171734518
(2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile
CID 140830387
2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 59194454
2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123585448
(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile
CID 155625770
(2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile
CID 168853223
2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile
CID 72572184

Frequently Asked Questions

What is the IUPAC name of 2-[(16E)-16-[cyano(isocyano)methylidene]-3,4,11,12,19,20-hexafluoro-8,15-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile?
The IUPAC name of 2-[(16E)-16-[cyano(isocyano)methylidene]-3,4,11,12,19,20-hexafluoro-8,15-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile (CID 157124196) is 2-[(16E)-16-[cyano(isocyano)methylidene]-3,4,11,12,19,20-hexafluoro-8,15-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(16E)-16-[cyano(isocyano)methylidene]-3,4,11,12,19,20-hexafluoro-8,15-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile?
The canonical SMILES for 2-[(16E)-16-[cyano(isocyano)methylidene]-3,4,11,12,19,20-hexafluoro-8,15-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile is [C-]#[N+]/C(C#N)=c1\cc2c(F)c(F)c3c(c(F)c(F)c4c5oc(=C(C#N)C#N)cc5c(F)c(F)c43)c2o1.
What is the InChIKey of 2-[(16E)-16-[cyano(isocyano)methylidene]-3,4,11,12,19,20-hexafluoro-8,15-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile?
The InChIKey is MEGHSDUCKIYWJP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H2F6N4O2/c1-34-10(6-33)12-3-9-18(26)20(28)14-13-15(21(29)22(30)16(14)24(9)36-12)23-8(17(25)19(13)27)2-11(35-23)7(4-31)5-32/h2-3H/b12-10+.
What are the key properties of 2-[(16E)-16-[cyano(isocyano)methylidene]-3,4,11,12,19,20-hexafluoro-8,15-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile?
2-[(16E)-16-[cyano(isocyano)methylidene]-3,4,11,12,19,20-hexafluoro-8,15-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile has a molecular weight of 492.29 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(16E)-16-[cyano(isocyano)methylidene]-3,4,11,12,19,20-hexafluoro-8,15-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile is sourced from PubChem (CID 157124196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).