2-(4,5,6,7,15,16,17,18-octafluoro-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-9-ylidene)propanedinitrile

C21F8N4O — CID 142501697

IUPAC2-(4,5,6,7,15,16,17,18-octafluoro-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-9-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1c2nnc3c(c2-c2c(F)c(F)c(F)c(F)c21)C(=O)c1c(F)c(F)c(F)c(F)c1-3
InChIInChI=1S/C21F8N4O/c22-11-5-4(3(1-30)2-31)19-7(6(5)12(23)16(27)15(11)26)10-20(33-32-19)8-9(21(10)34)14(25)18(29)17(28)13(8)24
InChIKeyJWKYEEPUOVCTLF-UHFFFAOYSA-N
MW476.24 g/mol
LogP4.63
Rot. Bonds

About 2-(4,5,6,7,15,16,17,18-octafluoro-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-9-ylidene)propanedinitrile

2-(4,5,6,7,15,16,17,18-octafluoro-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-9-ylidene)propanedinitrile (PubChem CID 142501697) has the molecular formula C21F8N4O and a molecular weight of 476.24 g/mol. Its IUPAC name is 2-(4,5,6,7,15,16,17,18-octafluoro-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-9-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4,5,6,7,15,16,17,18-octafluoro-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-9-ylidene)propanedinitrile
PubChem CID142501697
Molecular FormulaC21F8N4O
Molecular Weight476.24 g/mol
Exact Mass475.99
IUPAC Name2-(4,5,6,7,15,16,17,18-octafluoro-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-9-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1c2nnc3c(c2-c2c(F)c(F)c(F)c(F)c21)C(=O)c1c(F)c(F)c(F)c(F)c1-3
InChIInChI=1S/C21F8N4O/c22-11-5-4(3(1-30)2-31)19-7(6(5)12(23)16(27)15(11)26)10-20(33-32-19)8-9(21(10)34)14(25)18(29)17(28)13(8)24
InChIKeyJWKYEEPUOVCTLF-UHFFFAOYSA-N
XLogP4.63
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.24
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-(4,5,6,7,15,16,17,18-octafluoro-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-9-ylidene)propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7,15,16,17,18-octafluoro-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-9-ylidene)propanedinitrile?
The IUPAC name of 2-(4,5,6,7,15,16,17,18-octafluoro-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-9-ylidene)propanedinitrile (CID 142501697) is 2-(4,5,6,7,15,16,17,18-octafluoro-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-9-ylidene)propanedinitrile.
What is the SMILES notation for 2-(4,5,6,7,15,16,17,18-octafluoro-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-9-ylidene)propanedinitrile?
The canonical SMILES for 2-(4,5,6,7,15,16,17,18-octafluoro-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-9-ylidene)propanedinitrile is N#CC(C#N)=C1c2nnc3c(c2-c2c(F)c(F)c(F)c(F)c21)C(=O)c1c(F)c(F)c(F)c(F)c1-3.
What is the InChIKey of 2-(4,5,6,7,15,16,17,18-octafluoro-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-9-ylidene)propanedinitrile?
The InChIKey is JWKYEEPUOVCTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21F8N4O/c22-11-5-4(3(1-30)2-31)19-7(6(5)12(23)16(27)15(11)26)10-20(33-32-19)8-9(21(10)34)14(25)18(29)17(28)13(8)24.
What are the key properties of 2-(4,5,6,7,15,16,17,18-octafluoro-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-9-ylidene)propanedinitrile?
2-(4,5,6,7,15,16,17,18-octafluoro-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-9-ylidene)propanedinitrile has a molecular weight of 476.24 g/mol, XLogP of 4.63, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7,15,16,17,18-octafluoro-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-9-ylidene)propanedinitrile is sourced from PubChem (CID 142501697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).