3,9,12,18-tetramethyl-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione

C28H16F5NO2 — CID 139182571

IUPAC3,9,12,18-tetramethyl-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione
SMILESCc1ccc2ccc(C)c3c2c1-c1c(C)c2c(c(C)c1-3)C(=O)N(c1c(F)c(F)c(F)c(F)c1F)C2=O
InChIInChI=1S/C28H16F5NO2/c1-9-5-7-13-8-6-10(2)15-17-12(4)19-18(11(3)16(17)14(9)20(13)15)27(35)34(28(19)36)26-24(32)22(30)21(29)23(31)25(26)33/h5-8H,1-4H3
InChIKeyYMCXJVIMHLXCAK-UHFFFAOYSA-N
MW493.43 g/mol
LogP7.22
Rot. Bonds1

About 3,9,12,18-tetramethyl-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione

3,9,12,18-tetramethyl-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione (PubChem CID 139182571) has the molecular formula C28H16F5NO2 and a molecular weight of 493.43 g/mol. Its IUPAC name is 3,9,12,18-tetramethyl-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione.

Molecular Properties

Compound Name3,9,12,18-tetramethyl-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione
PubChem CID139182571
Molecular FormulaC28H16F5NO2
Molecular Weight493.43 g/mol
Exact Mass493.11
IUPAC Name3,9,12,18-tetramethyl-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione
SMILESCc1ccc2ccc(C)c3c2c1-c1c(C)c2c(c(C)c1-3)C(=O)N(c1c(F)c(F)c(F)c(F)c1F)C2=O
InChIInChI=1S/C28H16F5NO2/c1-9-5-7-13-8-6-10(2)15-17-12(4)19-18(11(3)16(17)14(9)20(13)15)27(35)34(28(19)36)26-24(32)22(30)21(29)23(31)25(26)33/h5-8H,1-4H3
InChIKeyYMCXJVIMHLXCAK-UHFFFAOYSA-N
XLogP7.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3,9,12,18-tetramethyl-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,9,12,18-tetramethyl-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione?
The IUPAC name of 3,9,12,18-tetramethyl-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione (CID 139182571) is 3,9,12,18-tetramethyl-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione.
What is the SMILES notation for 3,9,12,18-tetramethyl-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione?
The canonical SMILES for 3,9,12,18-tetramethyl-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione is Cc1ccc2ccc(C)c3c2c1-c1c(C)c2c(c(C)c1-3)C(=O)N(c1c(F)c(F)c(F)c(F)c1F)C2=O.
What is the InChIKey of 3,9,12,18-tetramethyl-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione?
The InChIKey is YMCXJVIMHLXCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F5NO2/c1-9-5-7-13-8-6-10(2)15-17-12(4)19-18(11(3)16(17)14(9)20(13)15)27(35)34(28(19)36)26-24(32)22(30)21(29)23(31)25(26)33/h5-8H,1-4H3.
What are the key properties of 3,9,12,18-tetramethyl-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione?
3,9,12,18-tetramethyl-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione has a molecular weight of 493.43 g/mol, XLogP of 7.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,12,18-tetramethyl-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione is sourced from PubChem (CID 139182571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).