2,8,10,16,20,21-hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione

C21H12F6O3 — CID 101119130

IUPAC2,8,10,16,20,21-hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione
SMILESO=C1Cc2c(F)c3c(F)c(c2F)CC(=O)Cc2c(F)c(c(F)c(c2F)CC(=O)C3)C1
InChIInChI=1S/C21H12F6O3/c22-16-10-1-7(28)2-11-18(24)14-5-8(29)3-12(16)20(26)13(17(10)23)4-9(30)6-15(19(11)25)21(14)27/h1-6H2
InChIKeyPVNFRYNDLSLIGQ-UHFFFAOYSA-N
MW426.31 g/mol
LogP3.21
Rot. Bonds

About 2,8,10,16,20,21-hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione

2,8,10,16,20,21-hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione (PubChem CID 101119130) has the molecular formula C21H12F6O3 and a molecular weight of 426.31 g/mol. Its IUPAC name is 2,8,10,16,20,21-hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione.

Molecular Properties

Compound Name2,8,10,16,20,21-hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione
PubChem CID101119130
Molecular FormulaC21H12F6O3
Molecular Weight426.31 g/mol
Exact Mass426.07
IUPAC Name2,8,10,16,20,21-hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione
SMILESO=C1Cc2c(F)c3c(F)c(c2F)CC(=O)Cc2c(F)c(c(F)c(c2F)CC(=O)C3)C1
InChIInChI=1S/C21H12F6O3/c22-16-10-1-7(28)2-11-18(24)14-5-8(29)3-12(16)20(26)13(17(10)23)4-9(30)6-15(19(11)25)21(14)27/h1-6H2
InChIKeyPVNFRYNDLSLIGQ-UHFFFAOYSA-N
XLogP3.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,8,10,16,20,21-hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8,10,16,20,21-hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione?
The IUPAC name of 2,8,10,16,20,21-hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione (CID 101119130) is 2,8,10,16,20,21-hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione.
What is the SMILES notation for 2,8,10,16,20,21-hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione?
The canonical SMILES for 2,8,10,16,20,21-hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione is O=C1Cc2c(F)c3c(F)c(c2F)CC(=O)Cc2c(F)c(c(F)c(c2F)CC(=O)C3)C1.
What is the InChIKey of 2,8,10,16,20,21-hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione?
The InChIKey is PVNFRYNDLSLIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6O3/c22-16-10-1-7(28)2-11-18(24)14-5-8(29)3-12(16)20(26)13(17(10)23)4-9(30)6-15(19(11)25)21(14)27/h1-6H2.
What are the key properties of 2,8,10,16,20,21-hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione?
2,8,10,16,20,21-hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione has a molecular weight of 426.31 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,10,16,20,21-hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione is sourced from PubChem (CID 101119130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).